correlation consistent valence: Topics by Science.gov

Sample records for correlation consistent valence

Core-core and core-valence correlation

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

1988-01-01

The effect of (1s) core correlation on properties and energy separations was analyzed using full configuration-interaction (FCI) calculations. The Be 1 S - 1 P, the C 3 P - 5 S and CH+ 1 Sigma + or - 1 Pi separations, and CH+ spectroscopic constants, dipole moment and 1 Sigma + - 1 Pi transition dipole moment were studied. The results of the FCI calculations are compared to those obtained using approximate methods. In addition, the generation of atomic natural orbital (ANO) basis sets, as a method for contracting a primitive basis set for both valence and core correlation, is discussed. When both core-core and core-valence correlation are included in the calculation, no suitable truncated CI approach consistently reproduces the FCI, and contraction of the basis set is very difficult. If the (nearly constant) core-core correlation is eliminated, and only the core-valence correlation is included, CASSCF/MRCI approached reproduce the FCI results and basis set contraction is significantly easier.
A correlated ab initio study of linear carbon-chain radicals CnH (n = 2-7)

NASA Technical Reports Server (NTRS)

Woon, D. E.; Loew, G. H. (Principal Investigator)

1995-01-01

Linear carbon-chain radicals CnH for n = 2-7 have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T). Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. The ground state of the even-n series changes from 2 sigma+ to 2 pi as the chain is extended. For C4H, the 2 sigma+ state was found to lie only 72 cm-1 below the 2 pi state in the estimated complete basis set limit for valence correlation. The C2H- and C3H- anions have also been characterized.
A Correlated Ab Initio Study of Linear Carbon-Chain Radicals C(sub n)H (n=2-7)

NASA Technical Reports Server (NTRS)

Woon, David E.

1995-01-01

Linear carbon-chain radicals C(sub n) H for n = 2-7 have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T). Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. The ground state of the even-n series changes from 2Sigma(+) to 2Pi as the chain is extended. For C4H, the 2Sigma(+) state was found to lie only 72 cm(exp -1) below the 2Pi state in the estimated complete basis set limit for valence correlation. The C2H(-) and C3H(-) anions have also been characterized.
A new generation of effective core potentials for correlated calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bennett, Michael Chandler; Melton, Cody A.; Annaberdiyev, Abdulgani

Here, we outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key improvements include consistent use of correlated methods throughout ECP constructions and improved transferability as required for an accurate description of molecular systems over a range of geometries. The guiding principle is the isospectrality of all-electron and ECP Hamiltonians for a subset of valence states. We illustrate these concepts on a few first- and second-row atoms (B, C, N, O, S), and we obtainmore » higher accuracy in transferability than previous constructions while using semi-local ECPs with a small number of parameters. In addition, the constructed ECPs enable many-body calculations of valence properties with higher (or same) accuracy than their all-electron counterparts with uncorrelated cores. This implies that the ECPs include also some of the impacts of core-core and core-valence correlations on valence properties. The results open further prospects for ECP improvements and refinements.« less
A new generation of effective core potentials for correlated calculations

DOE PAGES

Bennett, Michael Chandler; Melton, Cody A.; Annaberdiyev, Abdulgani; ...

2017-12-12

Here, we outline ideas on desired properties for a new generation of effective core potentials (ECPs) that will allow valence-only calculations to reach the full potential offered by recent advances in many-body wave function methods. The key improvements include consistent use of correlated methods throughout ECP constructions and improved transferability as required for an accurate description of molecular systems over a range of geometries. The guiding principle is the isospectrality of all-electron and ECP Hamiltonians for a subset of valence states. We illustrate these concepts on a few first- and second-row atoms (B, C, N, O, S), and we obtainmore » higher accuracy in transferability than previous constructions while using semi-local ECPs with a small number of parameters. In addition, the constructed ECPs enable many-body calculations of valence properties with higher (or same) accuracy than their all-electron counterparts with uncorrelated cores. This implies that the ECPs include also some of the impacts of core-core and core-valence correlations on valence properties. The results open further prospects for ECP improvements and refinements.« less
On the performance of large Gaussian basis sets for the computation of total atomization energies

NASA Technical Reports Server (NTRS)

Martin, J. M. L.

1992-01-01

The total atomization energies of a number of molecules have been computed using an augmented coupled-cluster method and (5s4p3d2f1g) and 4s3p2d1f) atomic natural orbital (ANO) basis sets, as well as the correlation consistent valence triple zeta plus polarization (cc-pVTZ) correlation consistent valence quadrupole zeta plus polarization (cc-pVQZ) basis sets. The performance of ANO and correlation consistent basis sets is comparable throughout, although the latter can result in significant CPU time savings. Whereas the inclusion of g functions has significant effects on the computed Sigma D(e) values, chemical accuracy is still not reached for molecules involving multiple bonds. A Gaussian-1 (G) type correction lowers the error, but not much beyond the accuracy of the G1 model itself. Using separate corrections for sigma bonds, pi bonds, and valence pairs brings down the mean absolute error to less than 1 kcal/mol for the spdf basis sets, and about 0.5 kcal/mol for the spdfg basis sets. Some conclusions on the success of the Gaussian-1 and Gaussian-2 models are drawn.
Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation.

PubMed

Minenkov, Yury; Bistoni, Giovanni; Riplinger, Christoph; Auer, Alexander A; Neese, Frank; Cavallo, Luigi

2017-04-05

In this work, we tested canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) for a set of 32 ligand exchange and association/dissociation reaction enthalpies involving ionic complexes of Li, Be, Na, Mg, Ca, Sr, Ba and Pb(ii). Two strategies were investigated: in the former, only valence electrons were included in the correlation treatment, giving rise to the computationally very efficient FC (frozen core) approach; in the latter, all non-ECP electrons were included in the correlation treatment, giving rise to the AE (all electron) approach. Apart from reactions involving Li and Be, the FC approach resulted in non-homogeneous performance. The FC approach leads to very small errors (<2 kcal mol -1 ) for some reactions of Na, Mg, Ca, Sr, Ba and Pb, while for a few reactions of Ca and Ba deviations up to 40 kcal mol -1 have been obtained. Large errors are both due to artificial mixing of the core (sub-valence) orbitals of metals and the valence orbitals of oxygen and halogens in the molecular orbitals treated as core, and due to neglecting core-core and core-valence correlation effects. These large errors are reduced to a few kcal mol -1 if the AE approach is used or the sub-valence orbitals of metals are included in the correlation treatment. On the technical side, the CCSD(T) and DLPNO-CCSD(T) results differ by a fraction of kcal mol -1 , indicating the latter method as the perfect choice when the CPU efficiency is essential. For completely black-box applications, as requested in catalysis or thermochemical calculations, we recommend the DLPNO-CCSD(T) method with all electrons that are not covered by effective core potentials included in the correlation treatment and correlation-consistent polarized core valence basis sets of cc-pwCVQZ(-PP) quality.
A correlated ab initio study of the A2 pi <-- X2 sigma+ transition in MgCCH

NASA Technical Reports Server (NTRS)

Woon, D. E.

1997-01-01

The A2 pi <-- X2 sigma+ transition in MgCCH was studied with correlation consistent basis sets and single- and multireference correlation methods. The A2 pi excited state was characterized in detail; the x2 sigma+ ground state has been described elsewhere recently. The estimated complete basis set (CBS) limits for valence correlation, including zero-point energy corrections, are 22668, 23191, and 22795 for the RCCSD(T), MRCI, and MRCI + Q methods, respectively. A core-valence correction of +162 cm-1 shifts the RCCSD(T) value to 22830 cm-1, in good agreement with the experimental result of 22807 cm-1.
Characterization of the HSiN HNSi system in its electronic ground state

NASA Astrophysics Data System (ADS)

Lind, Maria C.; Pickard, Frank C.; Ingels, Justin B.; Paul, Ankan; Yamaguchi, Yukio; Schaefer, Henry F.

2009-03-01

The electronic ground states (X˜Σ+1) of HSiN, HNSi, and the transition state connecting the two isomers were systematically studied using configuration interaction with single and double (CISD) excitations, coupled cluster with single and double (CCSD) excitations, CCSD with perturbative triple corrections [CCSD(T)], multireference complete active space self-consistent field (CASSCF), and internally contracted multireference configuration interaction (ICMRCI) methods. The correlation-consistent polarized valence (cc-pVXZ), augmented correlation-consistent polarized valence (aug-cc-pVXZ) (X=T,Q,5), correlation-consistent polarized core-valence (cc-pCVYZ), and augmented correlation-consistent polarized core-valence (aug-cc-pCVYZ) (Y=T,Q) basis sets were used. Via focal point analyses, we confirmed the HNSi isomer as the global minimum on the ground state HSiN HNSi zero-point vibrational energy corrected surface and is predicted to lie 64.7kcalmol-1 (22640cm-1, 2.81eV) below the HSiN isomer. The barrier height for the forward isomerization reaction (HSiN→HNSi) is predicted to be 9.7kcalmol-1, while the barrier height for the reverse process (HNSi→HSiN) is determined to be 74.4kcalmol-1. The dipole moments of the HSiN and HNSi isomers are predicted to be 4.36 and 0.26D, respectively. The theoretical vibrational isotopic shifts for the HSiN/DSiN and HNSi/DNSi isotopomers are in strong agreement with the available experimental values. The dissociation energy for HSiN [HSiN(X˜Σ+1)→H(S2)+SiN(XΣ+2)] is predicted to be D0=59.6kcalmol-1, whereas the dissociation energy for HNSi [HNSi(X˜Σ+1)→H(S2)+NSi(XΣ+2)] is predicted to be D0=125.0kcalmol-1 at the CCSD(T)/aug-cc-pCVQZ level of theory. Anharmonic vibrational frequencies computed using second order vibrational perturbation theory are in good agreement with available matrix isolation experimental data for both HSiN and HNSi isomers root mean squared derivation (RMSD=9cm-1).
Coupled-cluster based basis sets for valence correlation calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Claudino, Daniel; Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu; Gargano, Ricardo

Novel basis sets are generated that target the description of valence correlation in atoms H through Ar. The new contraction coefficients are obtained according to the Atomic Natural Orbital (ANO) procedure from CCSD(T) (coupled-cluster singles and doubles with perturbative triples correction) density matrices starting from the primitive functions of Dunning et al. [J. Chem. Phys. 90, 1007 (1989); ibid. 98, 1358 (1993); ibid. 100, 2975 (1993)] (correlation consistent polarized valence X-tuple zeta, cc-pVXZ). The exponents of the primitive Gaussian functions are subject to uniform scaling in order to ensure satisfaction of the virial theorem for the corresponding atoms. These newmore » sets, named ANO-VT-XZ (Atomic Natural Orbital Virial Theorem X-tuple Zeta), have the same number of contracted functions as their cc-pVXZ counterparts in each subshell. The performance of these basis sets is assessed by the evaluation of the contraction errors in four distinct computations: correlation energies in atoms, probing the density in different regions of space via 〈r{sup n}〉 (−3 ≤ n ≤ 3) in atoms, correlation energies in diatomic molecules, and the quality of fitting potential energy curves as measured by spectroscopic constants. All energy calculations with ANO-VT-QZ have contraction errors within “chemical accuracy” of 1 kcal/mol, which is not true for cc-pVQZ, suggesting some improvement compared to the correlation consistent series of Dunning and co-workers.« less
Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials: The atoms Ga-Kr and In-Xe

NASA Astrophysics Data System (ADS)

Martin, Jan M. L.; Sundermann, Andreas

2001-02-01

We propose large-core correlation-consistent (cc) pseudopotential basis sets for the heavy p-block elements Ga-Kr and In-Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized for use with the large-core (valence-electrons only) Stuttgart-Dresden-Bonn (SDB) relativistic pseudopotentials. Validation calculations on a variety of third-row and fourth-row diatomics suggest them to be comparable in quality to the all-electron cc-pVTZ and cc-pVQZ basis sets for lighter elements. Especially the SDB-cc-pVQZ basis set in conjunction with a core polarization potential (CPP) yields excellent agreement with experiment for compounds of the later heavy p-block elements. For accurate calculations on Ga (and, to a lesser extent, Ge) compounds, explicit treatment of 13 valence electrons appears to be desirable, while it seems inevitable for In compounds. For Ga and Ge, we propose correlation consistent basis sets extended for (3d) correlation. For accurate calculations on organometallic complexes of interest to homogenous catalysis, we recommend a combination of the standard cc-pVTZ basis set for first- and second-row elements, the presently derived SDB-cc-pVTZ basis set for heavier p-block elements, and for transition metals, the small-core [6s5p3d] Stuttgart-Dresden basis set-relativistic effective core potential combination supplemented by (2f1g) functions with exponents given in the Appendix to the present paper.
Open-Minded Midwifes, Literate Butchers, and Greedy Hooligans-The Independent Contributions of Stereotype Valence and Consistency on Evaluative Judgments.

PubMed

Schubert, Lisa; Körner, Anita; Lindau, Berit; Strack, Fritz; Topolinski, Sascha

2017-01-01

Do people evaluate an open-minded midwife less positively than a caring midwife? Both open-minded and caring are generally seen as positive attributes. However, consistency varies-the attribute caring is consistent with the midwife stereotype while open-minded is not. In general, both stimulus valence and consistency can influence evaluations. Six experiments investigated the respective influence of valence and consistency on evaluative judgments in the domain of stereotyping. In an impression formation paradigm, valence and consistency of stereotypic information about target persons were manipulated orthogonally and spontaneous evaluations of these target persons were measured. Valence reliably influenced evaluations. However, for strongly valenced stereotypes, no effect of consistency was observed. Parameters possibly preventing the occurrence of consistency effects were ruled out, specifically, valence of inconsistent attributes, processing priority of category information, and impression formation instructions. However, consistency had subtle effects on evaluative judgments if the information about a target person was not strongly valenced and experimental conditions were optimal. Concluding, in principle, both stereotype valence and consistency can play a role in evaluative judgments of stereotypic target persons. However, the more subtle influence of consistency does not seem to substantially influence evaluations of stereotyped target persons. Implications for fluency research and stereotype disconfirmation are discussed.
Open-Minded Midwifes, Literate Butchers, and Greedy Hooligans—The Independent Contributions of Stereotype Valence and Consistency on Evaluative Judgments

PubMed Central

Schubert, Lisa; Körner, Anita; Lindau, Berit; Strack, Fritz; Topolinski, Sascha

2017-01-01

Do people evaluate an open-minded midwife less positively than a caring midwife? Both open-minded and caring are generally seen as positive attributes. However, consistency varies—the attribute caring is consistent with the midwife stereotype while open-minded is not. In general, both stimulus valence and consistency can influence evaluations. Six experiments investigated the respective influence of valence and consistency on evaluative judgments in the domain of stereotyping. In an impression formation paradigm, valence and consistency of stereotypic information about target persons were manipulated orthogonally and spontaneous evaluations of these target persons were measured. Valence reliably influenced evaluations. However, for strongly valenced stereotypes, no effect of consistency was observed. Parameters possibly preventing the occurrence of consistency effects were ruled out, specifically, valence of inconsistent attributes, processing priority of category information, and impression formation instructions. However, consistency had subtle effects on evaluative judgments if the information about a target person was not strongly valenced and experimental conditions were optimal. Concluding, in principle, both stereotype valence and consistency can play a role in evaluative judgments of stereotypic target persons. However, the more subtle influence of consistency does not seem to substantially influence evaluations of stereotyped target persons. Implications for fluency research and stereotype disconfirmation are discussed. PMID:29062289
Thermoelectric power as a probe of density of states in correlated actinide materials: The case of PuCoGa 5 superconductor

DOE PAGES

Gofryk, K.; Griveau, J. -C.; Riseborough, P. S.; ...

2016-11-09

We present measurements of the thermoelectric power of the plutonium-based unconventional superconductor PuCoGa 5. The data is interpreted within a phenomenological model for the quasiparticle density of states of intermediate valence systems and the results are compared with results obtained from photoemission spectroscopy. The results are consistent with intermediate valence nature of 5f-electrons, furthermore, we propose that measurements of the Seebeck coefficient can be used as a probe of density of states in this material, thereby providing a link between transport measurements and photoemission in strongly correlated materials. Here, we discuss these results and their implications for the electronic structuremore » determination of other strongly correlated systems, especially nuclear materials.« less
Intermediate-valence state of the Sm and Eu in SmB6 and EuCu2Si2: neutron spectroscopy data and analysis

NASA Astrophysics Data System (ADS)

Savchenkov, P. S.; Alekseev, P. A.; Podlesnyak, A.; Kolesnikov, A. I.; Nemkovski, K. S.

2018-02-01

Magnetic neutron scattering data for Sm (SmB6, Sm(Y)S) and Eu (EuCu2Si2-x Ge x ) intermediate-valence compounds have been analysed in terms of a generalized model of the intermediate-radius exciton. Special attention is paid to the correlation between the average ion’s valence and parameters of the low-energy excitation in the neutron spectra, such as the resonance mode, including its magnetic form factor. Along with specific features of the formation of the intermediate-valence state for Sm and Eu ions, common physical mechanisms have been revealed for systems based on these elements from the middle of the rare-earth series. A consistent description of the existing experimental data has been obtained by using the concept of a loosely bound hole for the Eu f-electron shell in the intermediate-valence state, in analogy with the previously established loosely bound electron model for the Sm ion.
Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ranasinghe, Duminda S.; Frisch, Michael J.; Petersson, George A., E-mail: gpetersson@wesleyan.edu

2015-12-07

We have established benchmark core-core, core-valence, and valence-valence absolute coupled-cluster single double (triple) correlation energies (±0.1%) for 210 species covering the first- and second-rows of the periodic table. These species provide 194 energy differences (±0.03 mE{sub h}) including ionization potentials, electron affinities, and total atomization energies. These results can be used for calibration of less expensive methodologies for practical routine determination of core-core and core-valence correlation energies.
An Accurate ab initio Quartic Force Field and Vibrational Frequencies for CH4 and Isotopomers

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Martin, Jan M. L.; Taylor, Peter R.

1995-01-01

A very accurate ab initio quartic force field for CH4 and its isotopomers is presented. The quartic force field was determined with the singles and doubles coupled-cluster procedure that includes a quasiperturbative estimate of the effects of connected triple excitations, CCSD(T), using the correlation consistent polarized valence triple zeta, cc-pVTZ, basis set. Improved quadratic force constants were evaluated with the correlation consistent polarized valence quadruple zeta, cc-pVQZ, basis set. Fundamental vibrational frequencies are determined using second-order perturbation theory anharmonic analyses. All fundamentals of CH4 and isotopomers for which accurate experimental values exist and for which there is not a large Fermi resonance, are predicted to within +/- 6 cm(exp -1). It is thus concluded that our predictions for the harmonic frequencies and the anharmonic constants are the most accurate estimates available. It is also shown that using cubic and quartic force constants determined with the correlation consistent polarized double zeta, cc-pVDZ, basis set in conjunction with the cc-pVQZ quadratic force constants and equilibrium geometry leads to accurate predictions for the fundamental vibrational frequencies of methane, suggesting that this approach may be a viable alternative for larger molecules. Using CCSD(T), core correlation is found to reduce the CH4 r(e), by 0.0015 A. Our best estimate for r, is 1.0862 +/- 0.0005 A.
Intermediate-valence state of the Sm and Eu in SmB 6 and EuCu 2 Si 2 : neutron spectroscopy data and analysis

DOE PAGES

Savchenkov, P. S.; Alekseev, P. A.; Podlesnyak, A.; ...

2018-01-11

For this study, magnetic neutron scattering data for Sm (SmB 6, Sm(Y)S) and Eu (EuCu 2Si 2- x Ge x ) intermediate-valence compounds have been analysed in terms of a generalized model of the intermediate-radius exciton. Special attention is paid to the correlation between the average ion's valence and parameters of the low-energy excitation in the neutron spectra, such as the resonance mode, including its magnetic form factor. Along with specific features of the formation of the intermediate-valence state for Sm and Eu ions, common physical mechanisms have been revealed for systems based on these elements from the middle ofmore » the rare-earth series. A consistent description of the existing experimental data has been obtained by using the concept of a loosely bound hole for the Eu f-electron shell in the intermediate-valence state, in analogy with the previously established loosely bound electron model for the Sm ion.« less
Intermediate-valence state of the Sm and Eu in SmB 6 and EuCu 2 Si 2 : neutron spectroscopy data and analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Savchenkov, P. S.; Alekseev, P. A.; Podlesnyak, A.

For this study, magnetic neutron scattering data for Sm (SmB 6, Sm(Y)S) and Eu (EuCu 2Si 2- x Ge x ) intermediate-valence compounds have been analysed in terms of a generalized model of the intermediate-radius exciton. Special attention is paid to the correlation between the average ion's valence and parameters of the low-energy excitation in the neutron spectra, such as the resonance mode, including its magnetic form factor. Along with specific features of the formation of the intermediate-valence state for Sm and Eu ions, common physical mechanisms have been revealed for systems based on these elements from the middle ofmore » the rare-earth series. A consistent description of the existing experimental data has been obtained by using the concept of a loosely bound hole for the Eu f-electron shell in the intermediate-valence state, in analogy with the previously established loosely bound electron model for the Sm ion.« less
Microscopic theory of the nearest-neighbor valence bond sector of the spin-1/2 kagome antiferromagnet

NASA Astrophysics Data System (ADS)

Ralko, Arnaud; Mila, Frédéric; Rousochatzakis, Ioannis

2018-03-01

The spin-1/2 Heisenberg model on the kagome lattice, which is closely realized in layered Mott insulators such as ZnCu3(OH) 6Cl2 , is one of the oldest and most enigmatic spin-1/2 lattice models. While the numerical evidence has accumulated in favor of a quantum spin liquid, the debate is still open as to whether it is a Z2 spin liquid with very short-range correlations (some kind of resonating valence bond spin liquid), or an algebraic spin liquid with power-law correlations. To address this issue, we have pushed the program started by Rokhsar and Kivelson in their derivation of the effective quantum dimer model description of Heisenberg models to unprecedented accuracy for the spin-1/2 kagome, by including all the most important virtual singlet contributions on top of the orthogonalization of the nearest-neighbor valence bond singlet basis. Quite remarkably, the resulting picture is a competition between a Z2 spin liquid and a diamond valence bond crystal with a 12-site unit cell, as in the density-matrix renormalization group simulations of Yan et al. Furthermore, we found that, on cylinders of finite diameter d , there is a transition between the Z2 spin liquid at small d and the diamond valence bond crystal at large d , the prediction of the present microscopic description for the two-dimensional lattice. These results show that, if the ground state of the spin-1/2 kagome antiferromagnet can be described by nearest-neighbor singlet dimers, it is a diamond valence bond crystal, and, a contrario, that, if the system is a quantum spin liquid, it has to involve long-range singlets, consistent with the algebraic spin liquid scenario.

Negative emotions facilitate isometric force through activation of prefrontal cortex and periaqueductal gray.

PubMed

Blakemore, Rebekah L; Rieger, Sebastian W; Vuilleumier, Patrik

2016-01-01

Emotions are considered to modulate action readiness. Previous studies have demonstrated increased force production following exposure to emotionally arousing visual stimuli; however the neural mechanisms underlying how precise force output is controlled within varying emotional contexts remain poorly understood. To identify the neural correlates of emotion-modulated motor behaviour, twenty-two participants produced a submaximal isometric precision-grip contraction while viewing pleasant, unpleasant, neutral or blank images (without visual feedback of force output). Force magnitude was continuously recorded together with change in brain activity using functional magnetic resonance imaging. Viewing unpleasant images resulted in reduced force decay during force maintenance as compared with pleasant, neutral and blank images. Subjective valence and arousal ratings significantly predicted force production during maintenance. Neuroimaging revealed that negative valence and its interaction with force output correlated with increased activity in right inferior frontal gyrus (rIFG), while arousal was associated with amygdala and periaqueductal gray (PAG) activation. Force maintenance alone was correlated with cerebellar activity. These data demonstrate a valence-driven modulation of force output, mediated by a cortico-subcortical network involving rIFG and PAG. These findings are consistent with engagement of motor pathways associated with aversive motivation, eliciting defensive behaviour and action preparedness in response to negative emotional signals. Copyright © 2015 Elsevier Inc. All rights reserved.
On the correlations between the polyhedron eccentricity parameters and the bond-valence sums for the cations with one lone electron pair.

PubMed

Sidey, Vasyl

2008-08-01

Applicability of the Wang-Liebau polyhedron eccentricity parameter in the bond-valence model [Wang & Liebau (2007). Acta Cryst. B63, 216-228] has been found to be doubtful: the correlations between the values of the polyhedron eccentricity parameters and the bond-valence sums calculated for the cations with one lone electron pair are probably an artifact of the poorly determined bond-valence parameters.
Valence-band and core-level photoemission study of single-crystal Bi2CaSr2Cu2O8 superconductors

NASA Astrophysics Data System (ADS)

Shen, Z.-X.; Lindberg, P. A. P.; Wells, B. O.; Mitzi, D. B.; Lindau, I.; Spicer, W. E.; Kapitulnik, A.

1988-12-01

High-quality single crystals of Bi2CaSr2Cu2O8 superconductors have been prepared and cleaved in ultrahigh vacuum. Low-energy electron diffraction measurements show that the surface structure is consistent with the bulk crystal structure. Ultraviolet photoemission and x-ray photoemission experiments were performed on these well-characterized sample surfaces. The valence-band and the core-level spectra obtained from the single-crystal surfaces are in agreement with spectra recorded from polycrystalline samples, justifying earlier results from polycrystalline samples. Cu satellites are observed both in the valence band and Cu 2p core level, signaling the strong correlation among the Cu 3d electrons. The O 1s core-level data exhibit a sharp, single peak at 529-eV binding energy without any clear satellite structures.
Investigation of the 9B nucleus and its cluster-nucleon correlations

NASA Astrophysics Data System (ADS)

Zhao, Qing; Ren, Zhongzhou; Lyu, Mengjiao; Horiuchi, Hisashi; Funaki, Yasuro; Röpke, Gerd; Schuck, Peter; Tohsaki, Akihiro; Xu, Chang; Yamada, Taiichi; Zhou, Bo

2018-05-01

In order to study the correlations between clusters and nucleons in light nuclei, we formulate a new superposed Tohsaki-Horiuchi-Schuck-Röpke (THSR) wave function which describes both spatially large spreading and cluster-correlated dynamics of valence nucleons. Using this new THSR wave function, the binding energy of 9B is significantly improved in comparison with our previous studies. We calculate the excited states of 9B and obtain an energy spectrum of 9B which is consistent with the experimental results. This includes the prediction of the first 1 /2+ excited state of 9B which is not yet fixed experimentally. We study the proton dynamics in 9B and find that the cluster-proton correlation plays an essential role for the proton dynamics in the ground state of 9B. Furthermore, we discuss the density distribution of the valence proton with special attention to its tail structure. Finally, the resonance nature of excited states of 9B is illustrated comparing root-mean-square radii between the ground and excited states.
Dutch taboo norms.

PubMed

Roest, Sander A; Visser, Tessa A; Zeelenberg, René

2018-04-01

This article provides norms for general taboo, personal taboo, insult, valence, and arousal for 672 Dutch words, including 202 taboo words. Norms were collected using a 7-point Likert scale and based on ratings by psychology students from the Erasmus University Rotterdam in The Netherlands. The sample consisted of 87 psychology students (58 females, 29 males). We obtained high reliability based on split-half analyses. Our norms show high correlations with arousal and valence ratings collected by another Dutch word-norms study (Moors et al.,, Behavior Research Methods, 45, 169-177, 2013). Our results show that the previously found quadratic relation (i.e., U-shaped pattern) between valence and arousal also holds when only taboo words are considered. Additionally, words rated high on taboo tended to be rated low on valence, but some words related to sex rated high on both taboo and valence. Words that rated high on taboo rated high on insult, again with the exception of words related to sex many of which rated low on insult. Finally, words rated high on taboo and insult rated high on arousal. The Dutch Taboo Norms (DTN) database is a useful tool for researchers interested in the effects of taboo words on cognitive processing. The data associated with this paper can be accessed via the Open Science Framework ( https://osf.io/vk782/ ).
Correlation consistent basis sets for actinides. I. The Th and U atoms.

PubMed

Peterson, Kirk A

2015-02-21

New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Sets for valence electron correlation (5f6s6p6d), cc - pV nZ - PP and cc - pV nZ - DK3, as well as outer-core correlation (valence + 5s5p5d), cc - pwCV nZ - PP and cc - pwCV nZ - DK3, are reported (n = D, T, Q). The -PP sets are constructed in conjunction with small-core, 60-electron PPs, while the -DK3 sets utilized the 3rd-order Douglas-Kroll-Hess scalar relativistic Hamiltonian. Both series of basis sets show systematic convergence towards the complete basis set limit, both at the Hartree-Fock and correlated levels of theory, making them amenable to standard basis set extrapolation techniques. To assess the utility of the new basis sets, extensive coupled cluster composite thermochemistry calculations of ThFn (n = 2 - 4), ThO2, and UFn (n = 4 - 6) have been carried out. After accurately accounting for valence and outer-core correlation, spin-orbit coupling, and even Lamb shift effects, the final 298 K atomization enthalpies of ThF4, ThF3, ThF2, and ThO2 are all within their experimental uncertainties. Bond dissociation energies of ThF4 and ThF3, as well as UF6 and UF5, were similarly accurate. The derived enthalpies of formation for these species also showed a very satisfactory agreement with experiment, demonstrating that the new basis sets allow for the use of accurate composite schemes just as in molecular systems composed only of lighter atoms. The differences between the PP and DK3 approaches were found to increase with the change in formal oxidation state on the actinide atom, approaching 5-6 kcal/mol for the atomization enthalpies of ThF4 and ThO2. The DKH3 atomization energy of ThO2 was calculated to be smaller than the DKH2 value by ∼1 kcal/mol.
Neural correlates of the affective properties of spontaneous and volitional laughter types.

PubMed

Lavan, Nadine; Rankin, Georgia; Lorking, Nicole; Scott, Sophie; McGettigan, Carolyn

2017-01-27

Previous investigations of vocal expressions of emotion have identified acoustic and perceptual distinctions between expressions of different emotion categories, and between spontaneous and volitional (or acted) variants of a given category. Recent work on laughter has identified relationships between acoustic properties of laughs and their perceived affective properties (arousal and valence) that are similar across spontaneous and volitional types (Bryant & Aktipis, 2014; Lavan et al., 2016). In the current study, we explored the neural correlates of such relationships by measuring modulations of the BOLD response in the presence of itemwise variability in the subjective affective properties of spontaneous and volitional laughter. Across all laughs, and within spontaneous and volitional sets, we consistently observed linear increases in the response of bilateral auditory cortices (including Heschl's gyrus and superior temporal gyrus [STG]) associated with higher ratings of perceived arousal, valence and authenticity. Areas in the anterior medial prefrontal cortex (amPFC) showed negative linear correlations with valence and authenticity ratings across the full set of spontaneous and volitional laughs; in line with previous research (McGettigan et al., 2015; Szameitat et al., 2010), we suggest that this reflects increased engagement of these regions in response to laughter of greater social ambiguity. Strikingly, an investigation of higher-order relationships between the entire laughter set and the neural response revealed a positive quadratic profile of the BOLD response in right-dominant STG (extending onto the dorsal bank of the STS), where this region responded most strongly to laughs rated at the extremes of the authenticity scale. While previous studies claimed a role for right STG in bipolar representation of emotional valence, we instead argue that this may in fact exhibit a relatively categorical response to emotional signals, whether positive or negative. Copyright © 2016 Elsevier Ltd. All rights reserved.
Neural correlates of the affective properties of spontaneous and volitional laughter types

PubMed Central

Lavan, Nadine; Rankin, Georgia; Lorking, Nicole; Scott, Sophie; McGettigan, Carolyn

2018-01-01

Previous investigations of vocal expressions of emotion have identified acoustic and perceptual distinctions between expressions of different emotion categories, and between spontaneous and volitional (or acted) variants of a given category. Recent work on laughter has identified relationships between acoustic properties of laughs and their perceived affective properties (arousal and valence) that are similar across spontaneous and volitional types (Bryant & Aktipis, 2014; Lavan et al., 2016). In the current study, we explored the neural correlates of such relationships by measuring modulations of the BOLD response in the presence of itemwise variability in the subjective affective properties of spontaneous and volitional laughter. Across all laughs, and within spontaneous and volitional sets, we consistently observed linear increases in the response of bilateral auditory cortices (including Heschl’s gyrus and superior temporal gyrus [STG]) associated with higher ratings of perceived arousal, valence and authenticity. Areas in the anterior medial prefrontal cortex (amPFC) showed negative linear correlations with valence and authenticity ratings across the full set of spontaneous and volitional laughs; in line with previous research (McGettigan et al., 2015; Szameitat et al., 2010), we suggest that this reflects increased engagement of these regions in response to laughter of greater social ambiguity. Strikingly, an investigation of higher-order relationships between the entire laughter set and the neural response revealed a positive quadratic profile of the BOLD response in right-dominant STG (extending onto the dorsal bank of the STS), where this region responded most strongly to laughs rated at the extremes of the authenticity scale. While previous studies claimed a role for right STG in bipolar representation of emotional valence, we instead argue that this may in fact exhibit a relatively categorical response to emotional signals, whether positive or negative. PMID:27940151
"Turn Up the Taste": Assessing the Role of Taste Intensity and Emotion in Mediating Crossmodal Correspondences between Basic Tastes and Pitch.

PubMed

Wang, Qian Janice; Wang, Sheila; Spence, Charles

2016-05-01

People intuitively match basic tastes to sounds of different pitches, and the matches that they make tend to be consistent across individuals. It is, though, not altogether clear what governs such crossmodal mappings between taste and auditory pitch. Here, we assess whether variations in taste intensity influence the matching of taste to pitch as well as the role of emotion in mediating such crossmodal correspondences. Participants were presented with 5 basic tastants at 3 concentrations. In Experiment 1, the participants rated the tastants in terms of their emotional arousal and valence/pleasantness, and selected a musical note (from 19 possible pitches ranging from C2 to C8) and loudness that best matched each tastant. In Experiment 2, the participants made emotion ratings and note matches in separate blocks of trials, then made emotion ratings for all 19 notes. Overall, the results of the 2 experiments revealed that both taste quality and concentration exerted a significant effect on participants' loudness selection, taste intensity rating, and valence and arousal ratings. Taste quality, not concentration levels, had a significant effect on participants' choice of pitch, but a significant positive correlation was observed between individual perceived taste intensity and pitch choice. A significant and strong correlation was also demonstrated between participants' valence assessments of tastants and their valence assessments of the best-matching musical notes. These results therefore provide evidence that: 1) pitch-taste correspondences are primarily influenced by taste quality, and to a lesser extent, by perceived intensity; and 2) such correspondences may be mediated by valence/pleasantness. © The Author 2016. Published by Oxford University Press.
“Turn Up the Taste”: Assessing the Role of Taste Intensity and Emotion in Mediating Crossmodal Correspondences between Basic Tastes and Pitch

PubMed Central

Wang, Sheila; Spence, Charles

2016-01-01

People intuitively match basic tastes to sounds of different pitches, and the matches that they make tend to be consistent across individuals. It is, though, not altogether clear what governs such crossmodal mappings between taste and auditory pitch. Here, we assess whether variations in taste intensity influence the matching of taste to pitch as well as the role of emotion in mediating such crossmodal correspondences. Participants were presented with 5 basic tastants at 3 concentrations. In Experiment 1, the participants rated the tastants in terms of their emotional arousal and valence/pleasantness, and selected a musical note (from 19 possible pitches ranging from C2 to C8) and loudness that best matched each tastant. In Experiment 2, the participants made emotion ratings and note matches in separate blocks of trials, then made emotion ratings for all 19 notes. Overall, the results of the 2 experiments revealed that both taste quality and concentration exerted a significant effect on participants’ loudness selection, taste intensity rating, and valence and arousal ratings. Taste quality, not concentration levels, had a significant effect on participants’ choice of pitch, but a significant positive correlation was observed between individual perceived taste intensity and pitch choice. A significant and strong correlation was also demonstrated between participants’ valence assessments of tastants and their valence assessments of the best-matching musical notes. These results therefore provide evidence that: 1) pitch–taste correspondences are primarily influenced by taste quality, and to a lesser extent, by perceived intensity; and 2) such correspondences may be mediated by valence/pleasantness. PMID:26873934
Auxiliary basis sets for density-fitting second-order Møller-Plesset perturbation theory: weighted core-valence correlation consistent basis sets for the 4d elements Y-Pd.

PubMed

Hill, J Grant

2013-09-30

Auxiliary basis sets (ABS) specifically matched to the cc-pwCVnZ-PP and aug-cc-pwCVnZ-PP orbital basis sets (OBS) have been developed and optimized for the 4d elements Y-Pd at the second-order Møller-Plesset perturbation theory level. Calculation of the core-valence electron correlation energies for small to medium sized transition metal complexes demonstrates that the error due to the use of these new sets in density fitting is three to four orders of magnitude smaller than that due to the OBS incompleteness, and hence is considered negligible. Utilizing the ABSs in the resolution-of-the-identity component of explicitly correlated calculations is also investigated, where it is shown that i-type functions are important to produce well-controlled errors in both integrals and correlation energy. Benchmarking at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations level indicates impressive convergence with respect to basis set size for the spectroscopic constants of 4d monofluorides; explicitly correlated double-ζ calculations produce results close to conventional quadruple-ζ, and triple-ζ is within chemical accuracy of the complete basis set limit. Copyright © 2013 Wiley Periodicals, Inc.
Neurocognitive processes of linguistic cues related to death.

PubMed

Han, Shihui; Qin, Jungang; Ma, Yina

2010-10-01

Consciousness of the finiteness of one's personal existence influences human thoughts and behaviors tremendously. However, the neural substrates underlying the processing of death-related information remain unclear. The current study addressed this issue by scanning 20 female adults, using functional magnetic resonance imaging, in a modified Stroop task that required naming colors of death-related, negative-valence, and neutral-valence words. We found that, while both death-related and negative-valence words increased activity in the precuneus/posterior cingulate and lateral frontal cortex relative to neutral-valence words, the neural correlate of the processing of death-related words was characterized by decreased activity in bilateral insula relative to both negative-valence and neutral-valence words. Moreover, the decreased activity in the left insula correlated with subjective ratings of death relevance of death-related words and the decreased activity in the right insula correlated with subjective ratings of arousal induced by death-related words. Our fMRI findings suggest that, while both death-related and negative-valence words are associated with enhanced arousal and emotion regulation, the processing of linguistic cues related to death is associated with modulations of the activity in the insula that mediates neural representation of the sentient self. Copyright © 2010 Elsevier Ltd. All rights reserved.
Influence of polyhedron distortions on calculated bond-valence sums for cations with one lone electron pair.

PubMed

Wang, X; Liebau, F

2007-04-01

In the present bond-valence model (BVM), the bond-valence parameters r(0) and b are, in general, supposed to be constant for each A-X pair and equal to 0.37 A for all A-X pairs, respectively. For [A(i)(X(j))(n)] coordination polyhedra that do not deviate strongly from regularity, these suppositions are well fulfilled and calculated values for the bond-valence sums (BVS)(i) are nearly equal to the whole-number values of the stoichiometric valence. However, application of the BVM to 2591 [L(i)(X(j))(n)] polyhedra, where L are p-block cations, i.e. cations of the 13th to 17th group of the periodic system of elements, with one lone electron pair and X = O(-II), S(-II) and Se(-II), shows that r(0i) values of individual [LX(n)] polyhedra are correlated with the absolute value /Phi(i)/ of an eccentricity parameter, Phi(i), which is higher for more distorted [LX(n)] polyhedra. As a consequence, calculated (BVS)(i) values for these polyhedra are also correlated with /Phi(i)/, rather than being numerically equal to the stoichiometric valence of L. This is interpreted as the stereochemical influence of the lone electron pair of L. It is shown that the values of the correlation parameters and the R(2) values of the correlation equations depend on the position of the L cation in the periodic system of elements, if the correlations are assumed to be linear. This observation suggests that (BVS)(L) describes a chemical quantity that is different from the stoichiometric valence of L.
Highly correlated configuration interaction calculations on water with large orbital bases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Almora-Díaz, César X., E-mail: xalmora@fisica.unam.mx

2014-05-14

A priori selected configuration interaction (SCI) with truncation energy error [C. F. Bunge, J. Chem. Phys. 125, 014107 (2006)] and CI by parts [C. F. Bunge and R. Carbó-Dorca, J. Chem. Phys. 125, 014108 (2006)] are used to approximate the total nonrelativistic electronic ground state energy of water at fixed experimental geometry with CI up to sextuple excitations. Correlation-consistent polarized core-valence basis sets (cc-pCVnZ) up to sextuple zeta and augmented correlation-consistent polarized core-valence basis sets (aug-cc-pCVnZ) up to quintuple zeta quality are employed. Truncation energy errors range between less than 1 μhartree, and 100 μhartree for the largest orbital set. Coupledmore » cluster CCSD and CCSD(T) calculations are also obtained for comparison. Our best upper bound, −76.4343 hartree, obtained by SCI with up to sextuple excitations with a cc-pCV6Z basis recovers more than 98.8% of the correlation energy of the system, and it is only about 3 kcal/mol above the “experimental” value. Despite that the present energy upper bounds are far below all previous ones, comparatively large dispersion errors in the determination of the extrapolated energies to the complete basis set do not allow to determine a reliable estimation of the full CI energy with an accuracy better than 0.6 mhartree (0.4 kcal/mol)« less
Valenced cues and contexts have different effects on event-based prospective memory.

PubMed

Graf, Peter; Yu, Martin

2015-01-01

This study examined the separate influence and joint influences on event-based prospective memory task performance due to the valence of cues and the valence of contexts. We manipulated the valence of cues and contexts with pictures from the International Affective Picture System. The participants, undergraduate students, showed higher performance when neutral compared to valenced pictures were used for cueing prospective memory. In addition, neutral pictures were more effective as cues when they occurred in a valenced context than in the context of neutral pictures, but the effectiveness of valenced cues did not vary across contexts that differed in valence. The finding of an interaction between cue and context valence indicates that their respective influence on event-based prospective memory task performance cannot be understood in isolation from each other. Our findings are not consistent with by the prevailing view which holds that the scope of attention is broadened and narrowed, respectively, by positively and negatively valenced stimuli. Instead, our findings are more supportive of the recent proposal that the scope of attention is determined by the motivational intensity associated with valenced stimuli. Consistent with this proposal, we speculate that the motivational intensity associated with different retrieval cues determines the scope of attention, that contexts with different valence values determine participants' task engagement, and that prospective memory task performance is determined jointly by attention scope and task engagement.
Valenced Cues and Contexts Have Different Effects on Event-Based Prospective Memory

PubMed Central

Graf, Peter; Yu, Martin

2015-01-01

This study examined the separate influence and joint influences on event-based prospective memory task performance due to the valence of cues and the valence of contexts. We manipulated the valence of cues and contexts with pictures from the International Affective Picture System. The participants, undergraduate students, showed higher performance when neutral compared to valenced pictures were used for cueing prospective memory. In addition, neutral pictures were more effective as cues when they occurred in a valenced context than in the context of neutral pictures, but the effectiveness of valenced cues did not vary across contexts that differed in valence. The finding of an interaction between cue and context valence indicates that their respective influence on event-based prospective memory task performance cannot be understood in isolation from each other. Our findings are not consistent with by the prevailing view which holds that the scope of attention is broadened and narrowed, respectively, by positively and negatively valenced stimuli. Instead, our findings are more supportive of the recent proposal that the scope of attention is determined by the motivational intensity associated with valenced stimuli. Consistent with this proposal, we speculate that the motivational intensity associated with different retrieval cues determines the scope of attention, that contexts with different valence values determine participants’ task engagement, and that prospective memory task performance is determined jointly by attention scope and task engagement. PMID:25647484
Ecological Effects in Cross-Cultural Differences Between U.S. and Japanese Color Preferences.

PubMed

Yokosawa, Kazuhiko; Schloss, Karen B; Asano, Michiko; Palmer, Stephen E

2016-09-01

We investigated cultural differences between U.S. and Japanese color preferences and the ecological factors that might influence them. Japanese and U.S. color preferences have both similarities (e.g., peaks around blue, troughs around dark-yellow, and preferences for saturated colors) and differences (Japanese participants like darker colors less than U.S. participants do). Complex gender differences were also evident that did not conform to previously reported effects. Palmer and Schloss's (2010) weighted affective valence estimate (WAVE) procedure was used to test the Ecological Valence Theory's (EVT's) prediction that within-culture WAVE-preference correlations should be higher than between-culture WAVE-preference correlations. The results supported several, but not all, predictions. In the second experiment, we tested color preferences of Japanese-U.S. multicultural participants who could read and speak both Japanese and English. Multicultural color preferences were intermediate between U.S. and Japanese preferences, consistent with the hypothesis that culturally specific personal experiences during one's lifetime influence color preferences. Copyright © 2015 Cognitive Science Society, Inc.
Physiological correlates of emotional reactivity and regulation in early adolescents.

PubMed

Latham, Melissa D; Cook, Nina; Simmons, Julian G; Byrne, Michelle L; Kettle, Jonathan W L; Schwartz, Orli; Vijayakumar, Nandita; Whittle, Sarah; Allen, Nicholas B

2017-07-01

Few studies have examined physiological correlates of emotional reactivity and regulation in adolescents, despite the occurrence in this group of significant developmental changes in emotional functioning. The current study employed multiple physiological measures (i.e., startle-elicited eyeblink and ERP, skin conductance, facial EMG) to assess the emotional reactivity and regulation of 113 early adolescents in response to valenced images. Reactivity was measured while participants viewed images, and regulation was measured when they were asked to discontinue or maintain their emotional reactions to the images. Adolescent participants did not exhibit fear-potentiated startle blink. However, they did display affect-consistent zygomatic and corrugator activity during reactivity, as well as inhibition of some of these facial patterns during regulation. Skin conductance demonstrated arousal dependent activity during reactivity, and overall decreases during regulation. These findings suggest that early adolescents display reactivity to valenced pictures, but not to startle probes. Psychophysiological patterns during emotion regulation indicate additional effort and/or attention during the regulation process. Copyright © 2017 Elsevier B.V. All rights reserved.
On the correlations between the polyhedron eccentricity parameters and the bond-valence sums for the cations with one lone electron pair. Addendum.

PubMed

Sidey, Vasyl

2009-06-01

Systematic variations of the bond-valence sums calculated from the poorly determined bond-valence parameters [Sidey (2008), Acta Cryst. B64, 515-518] have been illustrated using a simple graphical scheme.
Correlation consistent basis sets for actinides. I. The Th and U atoms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peterson, Kirk A., E-mail: kipeters@wsu.edu

New correlation consistent basis sets based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double- to quadruple-zeta quality for the actinide atoms thorium and uranium. Sets for valence electron correlation (5f6s6p6d), cc − pV nZ − PP and cc − pV nZ − DK3, as well as outer-core correlation (valence + 5s5p5d), cc − pwCV nZ − PP and cc − pwCV nZ − DK3, are reported (n = D, T, Q). The -PP sets are constructed in conjunction with small-core, 60-electron PPs, while the -DK3 sets utilized the 3rd-order Douglas-Kroll-Hess scalar relativistic Hamiltonian. Bothmore » series of basis sets show systematic convergence towards the complete basis set limit, both at the Hartree-Fock and correlated levels of theory, making them amenable to standard basis set extrapolation techniques. To assess the utility of the new basis sets, extensive coupled cluster composite thermochemistry calculations of ThF{sub n} (n = 2 − 4), ThO{sub 2}, and UF{sub n} (n = 4 − 6) have been carried out. After accurately accounting for valence and outer-core correlation, spin-orbit coupling, and even Lamb shift effects, the final 298 K atomization enthalpies of ThF{sub 4}, ThF{sub 3}, ThF{sub 2}, and ThO{sub 2} are all within their experimental uncertainties. Bond dissociation energies of ThF{sub 4} and ThF{sub 3}, as well as UF{sub 6} and UF{sub 5}, were similarly accurate. The derived enthalpies of formation for these species also showed a very satisfactory agreement with experiment, demonstrating that the new basis sets allow for the use of accurate composite schemes just as in molecular systems composed only of lighter atoms. The differences between the PP and DK3 approaches were found to increase with the change in formal oxidation state on the actinide atom, approaching 5-6 kcal/mol for the atomization enthalpies of ThF{sub 4} and ThO{sub 2}. The DKH3 atomization energy of ThO{sub 2} was calculated to be smaller than the DKH2 value by ∼1 kcal/mol.« less

Emotional ties that bind: the roles of valence and consistency of group emotion in inferences of cohesiveness and common fate.

PubMed

Magee, Joe C; Tiedens, Larissa Z

2006-12-01

In three studies, observers based inferences about the cohesiveness and common fate of groups on the emotions expressed by group members. The valence of expressions affected cohesiveness inferences, whereas the consistency of expressions affected inferences of whether members have common fate. These emotion composition effects were stronger than those due to the race or sex composition of the group. Furthermore, the authors show that emotion valence and consistency are differentially involved in judgments about the degree to which the group as a whole was responsible for group performance. Finally, it is demonstrated that valence-cohesiveness effects are mediated by inferences of interpersonal liking and that consistency-common fate effects are mediated by inferences of psychological similarity. These findings have implications for the literature on entitativity and regarding the function of emotions in social contexts.
Psychophysical and Neural Correlates of Auditory Attraction and Aversion

NASA Astrophysics Data System (ADS)

Patten, Kristopher Jakob

This study explores the psychophysical and neural processes associated with the perception of sounds as either pleasant or aversive. The underlying psychophysical theory is based on auditory scene analysis, the process through which listeners parse auditory signals into individual acoustic sources. The first experiment tests and confirms that a self-rated pleasantness continuum reliably exists for 20 various stimuli (r = .48). In addition, the pleasantness continuum correlated with the physical acoustic characteristics of consonance/dissonance (r = .78), which can facilitate auditory parsing processes. The second experiment uses an fMRI block design to test blood oxygen level dependent (BOLD) changes elicited by a subset of 5 exemplar stimuli chosen from Experiment 1 that are evenly distributed over the pleasantness continuum. Specifically, it tests and confirms that the pleasantness continuum produces systematic changes in brain activity for unpleasant acoustic stimuli beyond what occurs with pleasant auditory stimuli. Results revealed that the combination of two positively and two negatively valenced experimental sounds compared to one neutral baseline control elicited BOLD increases in the primary auditory cortex, specifically the bilateral superior temporal gyrus, and left dorsomedial prefrontal cortex; the latter being consistent with a frontal decision-making process common in identification tasks. The negatively-valenced stimuli yielded additional BOLD increases in the left insula, which typically indicates processing of visceral emotions. The positively-valenced stimuli did not yield any significant BOLD activation, consistent with consonant, harmonic stimuli being the prototypical acoustic pattern of auditory objects that is optimal for auditory scene analysis. Both the psychophysical findings of Experiment 1 and the neural processing findings of Experiment 2 support that consonance is an important dimension of sound that is processed in a manner that aids auditory parsing and functional representation of acoustic objects and was found to be a principal feature of pleasing auditory stimuli.
Seniority number description of potential energy surfaces: Symmetric dissociation of water, N{sub 2}, C{sub 2}, and Be{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bytautas, Laimutis; Scuseria, Gustavo E.; Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589

2015-09-07

The present study further explores the concept of the seniority number (Ω) by examining different configuration interaction (CI) truncation strategies in generating compact wave functions in a systematic way. While the role of Ω in addressing static (strong) correlation problem has been addressed in numerous previous studies, the usefulness of seniority number in describing weak (dynamic) correlation has not been investigated in a systematic way. Thus, the overall objective in the present work is to investigate the role of Ω in addressing also dynamic electron correlation in addition to the static correlation. Two systematic CI truncation strategies are compared beyondmore » minimal basis sets and full valence active spaces. One approach is based on the seniority number (defined as the total number of singly occupied orbitals in a determinant) and another is based on an excitation-level limitation. In addition, molecular orbitals are energy-optimized using multiconfigurational-self-consistent-field procedure for all these wave functions. The test cases include the symmetric dissociation of water (6-31G), N{sub 2} (6-31G), C{sub 2} (6-31G), and Be{sub 2} (cc-pVTZ). We find that the potential energy profile for H{sub 2}O dissociation can be reasonably well described using only the Ω = 0 sector of the CI wave function. For the Be{sub 2} case, we show that the full CI potential energy curve (cc-pVTZ) is almost exactly reproduced using either Ω-based (including configurations having up to Ω = 2 in the virtual-orbital-space) or excitation-based (up to single-plus-double-substitutions) selection methods, both out of a full-valence-reference function. Finally, in dissociation cases of N{sub 2} and C{sub 2}, we shall also consider novel hybrid wave functions obtained by a union of a set of CI configurations representing the full valence space and a set of CI configurations where seniority-number restriction is imposed for a complete set (full-valence-space and virtual) of correlated molecular orbitals, simultaneously. We discuss the usefulness of the seniority number concept in addressing both static and dynamic electron correlation problems along dissociation paths.« less
A Perfusion MRI Study of Emotional Valence and Arousal in Parkinson's Disease

PubMed Central

Limsoontarakul, Sunsern; Campbell, Meghan C.; Black, Kevin J.

2011-01-01

Background. Brain regions subserving emotion have mostly been studied using functional magnetic resonance imaging (fMRI) during emotion provocation procedures in healthy participants. Objective. To identify neuroanatomical regions associated with spontaneous changes in emotional state over time. Methods. Self-rated emotional valence and arousal scores, and regional cerebral blood flow (rCBF) measured by perfusion MRI, were measured 4 or 8 times spanning at least 2 weeks in each of 21 subjects with Parkinson's disease (PD). A random-effects SPM analysis, corrected for multiple comparisons, identified significant clusters of contiguous voxels in which rCBF varied with valence or arousal. Results. Emotional valence correlated positively with rCBF in several brain regions, including medial globus pallidus, orbital prefrontal cortex (PFC), and white matter near putamen, thalamus, insula, and medial PFC. Valence correlated negatively with rCBF in striatum, subgenual cingulate cortex, ventrolateral PFC, and precuneus—posterior cingulate cortex (PCC). Arousal correlated positively with rCBF in clusters including claustrum-thalamus-ventral striatum and inferior parietal lobule and correlated negatively in clusters including posterior insula—mediodorsal thalamus and midbrain. Conclusion. This study demonstrates that the temporal stability of perfusion MRI allows within-subject investigations of spontaneous fluctuations in mental state, such as mood, over relatively long-time intervals. PMID:21969917
Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex.

PubMed

Roemelt, Michael; Krewald, Vera; Pantazis, Dimitrios A

2018-01-09

The accurate description of magnetic level energetics in oligonuclear exchange-coupled transition-metal complexes remains a formidable challenge for quantum chemistry. The density matrix renormalization group (DMRG) brings such systems for the first time easily within reach of multireference wave function methods by enabling the use of unprecedentedly large active spaces. But does this guarantee systematic improvement in predictive ability and, if so, under which conditions? We identify operational parameters in the use of DMRG using as a test system an experimentally characterized mixed-valence bis-μ-oxo/μ-acetato Mn(III,IV) dimer, a model for the oxygen-evolving complex of photosystem II. A complete active space of all metal 3d and bridge 2p orbitals proved to be the smallest meaningful starting point; this is readily accessible with DMRG and greatly improves on the unrealistic metal-only configuration interaction or complete active space self-consistent field (CASSCF) values. Orbital optimization is critical for stabilizing the antiferromagnetic state, while a state-averaged approach over all spin states involved is required to avoid artificial deviations from isotropic behavior that are associated with state-specific calculations. Selective inclusion of localized orbital subspaces enables probing the relative contributions of different ligands and distinct superexchange pathways. Overall, however, full-valence DMRG-CASSCF calculations fall short of providing a quantitative description of the exchange coupling owing to insufficient recovery of dynamic correlation. Quantitatively accurate results can be achieved through a DMRG implementation of second order N-electron valence perturbation theory (NEVPT2) in conjunction with a full-valence metal and ligand active space. Perspectives for future applications of DMRG-CASSCF/NEVPT2 to exchange coupling in oligonuclear clusters are discussed.
The acoustic correlates of valence depend on emotion family.

PubMed

Belyk, Michel; Brown, Steven

2014-07-01

The voice expresses a wide range of emotions through modulations of acoustic parameters such as frequency and amplitude. Although the acoustics of individual emotions are well understood, attempts to describe the acoustic correlates of broad emotional categories such as valence have yielded mixed results. In the present study, we analyzed the acoustics of emotional valence for different families of emotion. We divided emotional vocalizations into "motivational," "moral," and "aesthetic" families as defined by the OCC (Ortony, Clore, and Collins) model of emotion. Subjects viewed emotional scenarios and were cued to vocalize congruent exclamations in response to them, for example, "Yay!" and "Damn!". Positive valence was weakly associated with high-pitched and loud vocalizations. However, valence interacted with emotion family for both pitch and amplitude. A general acoustic code for valence does not hold across families of emotion, whereas family-specific codes provide a more accurate description of vocal emotions. These findings are consolidated into a set of "rules of expression" relating vocal dimensions to emotion dimensions. Copyright © 2014 The Voice Foundation. Published by Mosby, Inc. All rights reserved.
Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr

NASA Astrophysics Data System (ADS)

Feng, Rulin; Peterson, Kirk A.

2017-08-01

New correlation consistent basis sets optimized using the all-electron third-order Douglas-Kroll-Hess (DKH3) scalar relativistic Hamiltonian are reported for the actinide elements Ac and Np through Lr. These complete the series of sets reported previously for Th-U [K. A. Peterson, J. Chem. Phys. 142, 074105 (2015); M. Vasiliu et al., J. Phys. Chem. A 119, 11422 (2015)]. The new sets range in size from double- to quadruple-zeta and encompass both those optimized for valence (6s6p5f7s6d) and outer-core electron correlations (valence + 5s5p5d). The final sets have been contracted for both the DKH3 and eXact 2-component (X2C) Hamiltonians, yielding cc-pVnZ-DK3/cc-pVnZ-X2C sets for valence correlation and cc-pwCVnZ-DK3/cc-pwCVnZ-X2C sets for outer-core correlation (n = D, T, Q in each case). In order to test the effectiveness of the new basis sets, both atomic and molecular benchmark calculations have been carried out. In the first case, the first three atomic ionization potentials (IPs) of all the actinide elements Ac-Lr have been calculated using the Feller-Peterson-Dixon (FPD) composite approach, primarily with the multireference configuration interaction (MRCI) method. Excellent convergence towards the respective complete basis set (CBS) limits is achieved with the new sets, leading to good agreement with experiment, where these exist, after accurately accounting for spin-orbit effects using the 4-component Dirac-Hartree-Fock method. For a molecular test, the IP and atomization energy (AE) of PuO2 have been calculated also using the FPD method but using a coupled cluster approach with spin-orbit coupling accounted for using the 4-component MRCI. The present calculations yield an IP0 for PuO2 of 159.8 kcal/mol, which is in excellent agreement with the experimental electron transfer bracketing value of 162 ± 3 kcal/mol. Likewise, the calculated 0 K AE of 305.6 kcal/mol is in very good agreement with the currently accepted experimental value of 303.1 ± 5 kcal/mol. The ground state of PuO2 is predicted to be the 0 g +5Σ state.
Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr.

PubMed

Feng, Rulin; Peterson, Kirk A

2017-08-28

New correlation consistent basis sets optimized using the all-electron third-order Douglas-Kroll-Hess (DKH3) scalar relativistic Hamiltonian are reported for the actinide elements Ac and Np through Lr. These complete the series of sets reported previously for Th-U [K. A. Peterson, J. Chem. Phys. 142, 074105 (2015); M. Vasiliu et al., J. Phys. Chem. A 119, 11422 (2015)]. The new sets range in size from double- to quadruple-zeta and encompass both those optimized for valence (6s6p5f7s6d) and outer-core electron correlations (valence + 5s5p5d). The final sets have been contracted for both the DKH3 and eXact 2-component (X2C) Hamiltonians, yielding cc-pVnZ-DK3/cc-pVnZ-X2C sets for valence correlation and cc-pwCVnZ-DK3/cc-pwCVnZ-X2C sets for outer-core correlation (n = D, T, Q in each case). In order to test the effectiveness of the new basis sets, both atomic and molecular benchmark calculations have been carried out. In the first case, the first three atomic ionization potentials (IPs) of all the actinide elements Ac-Lr have been calculated using the Feller-Peterson-Dixon (FPD) composite approach, primarily with the multireference configuration interaction (MRCI) method. Excellent convergence towards the respective complete basis set (CBS) limits is achieved with the new sets, leading to good agreement with experiment, where these exist, after accurately accounting for spin-orbit effects using the 4-component Dirac-Hartree-Fock method. For a molecular test, the IP and atomization energy (AE) of PuO 2 have been calculated also using the FPD method but using a coupled cluster approach with spin-orbit coupling accounted for using the 4-component MRCI. The present calculations yield an IP 0 for PuO 2 of 159.8 kcal/mol, which is in excellent agreement with the experimental electron transfer bracketing value of 162 ± 3 kcal/mol. Likewise, the calculated 0 K AE of 305.6 kcal/mol is in very good agreement with the currently accepted experimental value of 303.1 ± 5 kcal/mol. The ground state of PuO 2 is predicted to be the Σ0g+5 state.
Exploring biorthonormal transformations of pair-correlation functions in atomic structure variational calculations

NASA Astrophysics Data System (ADS)

Verdebout, S.; Jönsson, P.; Gaigalas, G.; Godefroid, M.; Froese Fischer, C.

2010-04-01

Multiconfiguration expansions frequently target valence correlation and correlation between valence electrons and the outermost core electrons. Correlation within the core is often neglected. A large orbital basis is needed to saturate both the valence and core-valence correlation effects. This in turn leads to huge numbers of configuration state functions (CSFs), many of which are unimportant. To avoid the problems inherent to the use of a single common orthonormal orbital basis for all correlation effects in the multiconfiguration Hartree-Fock (MCHF) method, we propose to optimize independent MCHF pair-correlation functions (PCFs), bringing their own orthonormal one-electron basis. Each PCF is generated by allowing single- and double-excitations from a multireference (MR) function. This computational scheme has the advantage of using targeted and optimally localized orbital sets for each PCF. These pair-correlation functions are coupled together and with each component of the MR space through a low dimension generalized eigenvalue problem. Nonorthogonal orbital sets being involved, the interaction and overlap matrices are built using biorthonormal transformation of the coupled basis sets followed by a counter-transformation of the PCF expansions. Applied to the ground state of beryllium, the new method gives total energies that are lower than the ones from traditional complete active space (CAS)-MCHF calculations using large orbital active sets. It is fair to say that we now have the possibility to account for, in a balanced way, correlation deep down in the atomic core in variational calculations.
The influence of positive and negative emotional associations on semantic processing in depression: an fMRI study.

PubMed

Sass, Katharina; Habel, Ute; Kellermann, Thilo; Mathiak, Klaus; Gauggel, Siegfried; Kircher, Tilo

2014-02-01

In depression, patients suffer from emotional and cognitive deficits, among others in semantic processing. If these semantic deficits are cognitive or interact with emotional dysfunctions, is still an open question. The aim of the current study was to investigate the influence of emotional valence on the neural correlates of semantic priming in major depression. In a lexical decision task, positive, negative, and neutral word pairs were presented during fMRI measurement. Nineteen inpatients and 19 demographically matched controls were recruited. Behaviorally, positive and neutral valence induced a priming effect whereas negative valence induced no effect (controls) or even inhibition (slower RT for related stimuli) in patients. At the neural level, the semantic relation effect revealed similar neural activation in right middle frontal regions for patients and controls. Group differences emerged in the right fusiform gyrus and the ACC. Activity associated with positive valence differed at the DLPFC and amygdala and for negative valence at putamen and cerebellum. The activation of amygdala and DLPFC correlated negatively with the severity of depression. To conclude, semantic processing deficits in depression are modulated by emotional valence of the stimulus on the behavioral as well as on neural level in right-lateralized prefrontal areas and the amygdala. The results highlighted an influence of depression severity on emotion information processing as the severity of symptoms correlated negatively with neural responses to positively and negatively valenced information. Hence, the dysfunctional emotion processing may further enhance the cognitive deficits in depression. Copyright © 2012 Wiley Periodicals, Inc.
A revised MRCI-algorithm coupled to an effective valence-shell Hamiltonian. II. Application to the valence excitations of butadiene

NASA Astrophysics Data System (ADS)

Strodel, Paul; Tavan, Paul

2002-09-01

In Paper I of this work we have sketched an improved MRCI algorithm and its coupling to the effective valence-shell Hamiltonian OM2. To check the quality of the resulting OM2/MRCI approach, it is applied here to the excited valence states of all-trans butadiene. As is explained by a review of previous theoretical work, proper descriptions of these states posed severe problems within correlated ab initio treatments but seemed to be trivial within simple correlated pi-electron models. We now show that an extended MRCI treatment of the correlations among all valence electrons as described by OM2 closely reproduces the experimental evidence, placing the vertical 2 1Ag excitation by about 0.2 eV below the 1 1Bu excitation. By an analysis of sigma]-[pi interactions we explain the corresponding earlier success of correlated pi-electron theory. Exploiting the enhanced capabilities of the new approach we investigate the potential surfaces. Here, OM2/MRCI is shown to predict that the 2 1Ag state is energetically lowered about four times more strongly than the 1 1Bu state upon geometry relaxation constrained to the C2h symmetry. We conclude that OM2/MRCI should be well-suited for the study of excited state surfaces of organic dye molecules.
Affective Evaluations of and Reactions to Exterior and Interior Vehicle Auditory Quality

NASA Astrophysics Data System (ADS)

Västfjäll, D.; Gulbol, M.-A.; Kleiner, M.; Gärling, T.

2002-08-01

Affective reactions to and evaluations of auditory stimuli are fundamental components of human perception. In three experiments, participants rated their affective reactions (how pleasant I feel) and preferences for these affective reactions (how much I like the way I feel) as well as affective evaluations (how pleasant the sound is) to interior and exterior binaurally recorded vehicle sounds varying in physical properties. Consistent with previous research, it was found that the orthogonal affect dimensions of valence (unpleasant-pleasant) and arousal or activation (deactivation-activation) discriminated between affective reactions induced by the different qualities of the sounds. Moreover, preference for affective reactions was related to both valence and activation. Affective evaluations (powerful-powerless/passive-active and unpleasant-pleasant) correlated significantly with affective reactions to the same sounds in both within-subjects and between-subjects designs. Standard sound quality metrics derived from the sounds correlated, however, poorly with the affective ratings of interior sounds and only moderately with affective ratings of exterior sounds. Taken together, the results suggest that affect is an important component in product auditory quality optimization.
The Normative and the Personal Life: Individual Differences in Life Scripts and Life Story Events among U.S.A. and Danish Undergraduates

PubMed Central

Rubin, David C.; Berntsen, Dorthe; Hutson, Michael

2011-01-01

Life scripts are culturally shared expectations about the order and timing of life events in a prototypical life course. American and Danish undergraduates produced life story events and life scripts by listing the seven most important events in their own lives and in the lives of hypothetical people living ordinary lives. They also rated their events on several scales and completed measures of depression, PTSD symptoms, and centrality of a negative event to their lives. The Danish life script replicated earlier work; the American life script showed minor differences from the Danish life script, apparently reflecting genuine differences in shared events as well as less homogeneity in the American sample. Both consisted of mostly positive events that came disproportionately from ages 15 to 30. Valence of life story events correlated with life script valence, depression, PTSD symptoms, and identity. In the Danish undergraduates, measures of life story deviation from the life script correlated with measures of depression and PTSD symptoms. PMID:19105087
Are the memories of older adults positively biased?

PubMed

Fernandes, Myra; Ross, Michael; Wiegand, Melanie; Schryer, Emily

2008-06-01

There is disagreement in the literature about whether a "positivity effect" in memory performance exists in older adults. To assess the generalizability of the effect, the authors examined memory for autobiographical, picture, and word information in a group of younger (17-29 years old) and older (60-84 years old) adults. For the autobiographical memory task, the authors asked participants to produce 4 positive, 4 negative, and 4 neutral recent autobiographical memories and to recall these a week later. For the picture and word tasks, participants studied photos or words of different valences (positive, negative, neutral) and later remembered them on a free-recall test. The authors found significant correlations in memory performance, across task material, for recall of both positive and neutral valence autobiographical events, pictures, and words. When the authors examined accurate memories, they failed to find consistent evidence, across the different types of material, of a positivity effect in either age group. However, the false memory findings offer more consistent support for a positivity effect in older adults. During recall of all 3 types of material, older participants recalled more false positive than false negative memories.
Decoding emotional valence from electroencephalographic rhythmic activity.

PubMed

Celikkanat, Hande; Moriya, Hiroki; Ogawa, Takeshi; Kauppi, Jukka-Pekka; Kawanabe, Motoaki; Hyvarinen, Aapo

2017-07-01

We attempt to decode emotional valence from electroencephalographic rhythmic activity in a naturalistic setting. We employ a data-driven method developed in a previous study, Spectral Linear Discriminant Analysis, to discover the relationships between the classification task and independent neuronal sources, optimally utilizing multiple frequency bands. A detailed investigation of the classifier provides insight into the neuronal sources related with emotional valence, and the individual differences of the subjects in processing emotions. Our findings show: (1) sources whose locations are similar across subjects are consistently involved in emotional responses, with the involvement of parietal sources being especially significant, and (2) even though the locations of the involved neuronal sources are consistent, subjects can display highly varying degrees of valence-related EEG activity in the sources.
Correlation consistent basis sets for lanthanides: The atoms La–Lu

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, Qing; Peterson, Kirk A., E-mail: kipeters@wsu.edu

Using the 3rd-order Douglas-Kroll-Hess (DKH3) Hamiltonian, all-electron correlation consistent basis sets of double-, triple-, and quadruple-zeta quality have been developed for the lanthanide elements La through Lu. Basis sets designed for the recovery of valence correlation (defined here as 4f5s5p5d6s), cc-pVnZ-DK3, and outer-core correlation (valence + 4s4p4d), cc-pwCVnZ-DK3, are reported (n = D, T, and Q). Systematic convergence of both Hartree-Fock and correlation energies towards their respective complete basis set (CBS) limits are observed. Benchmark calculations of the first three ionization potentials (IPs) of La through Lu are reported at the DKH3 coupled cluster singles and doubles with perturbative triples,more » CCSD(T), level of theory, including effects of correlation down through the 4s electrons. Spin-orbit coupling is treated at the 2-component HF level. After extrapolation to the CBS limit, the average errors with respect to experiment were just 0.52, 1.14, and 4.24 kcal/mol for the 1st, 2nd, and 3rd IPs, respectively, compared to the average experimental uncertainties of 0.03, 1.78, and 2.65 kcal/mol, respectively. The new basis sets are also used in CCSD(T) benchmark calculations of the equilibrium geometries, atomization energies, and heats of formation for Gd{sub 2}, GdF, and GdF{sub 3}. Except for the equilibrium geometry and harmonic frequency of GdF, which are accurately known from experiment, all other calculated quantities represent significant improvements compared to the existing experimental quantities. With estimated uncertainties of about ±3 kcal/mol, the 0 K atomization energies (298 K heats of formation) are calculated to be (all in kcal/mol): 33.2 (160.1) for Gd{sub 2}, 151.7 (−36.6) for GdF, and 447.1 (−295.2) for GdF{sub 3}.« less
A Public Database of Immersive VR Videos with Corresponding Ratings of Arousal, Valence, and Correlations between Head Movements and Self Report Measures.

PubMed

Li, Benjamin J; Bailenson, Jeremy N; Pines, Adam; Greenleaf, Walter J; Williams, Leanne M

2017-01-01

Virtual reality (VR) has been proposed as a methodological tool to study the basic science of psychology and other fields. One key advantage of VR is that sharing of virtual content can lead to more robust replication and representative sampling. A database of standardized content will help fulfill this vision. There are two objectives to this study. First, we seek to establish and allow public access to a database of immersive VR video clips that can act as a potential resource for studies on emotion induction using virtual reality. Second, given the large sample size of participants needed to get reliable valence and arousal ratings for our video, we were able to explore the possible links between the head movements of the observer and the emotions he or she feels while viewing immersive VR. To accomplish our goals, we sourced for and tested 73 immersive VR clips which participants rated on valence and arousal dimensions using self-assessment manikins. We also tracked participants' rotational head movements as they watched the clips, allowing us to correlate head movements and affect. Based on past research, we predicted relationships between the standard deviation of head yaw and valence and arousal ratings. Results showed that the stimuli varied reasonably well along the dimensions of valence and arousal, with a slight underrepresentation of clips that are of negative valence and highly arousing. The standard deviation of yaw positively correlated with valence, while a significant positive relationship was found between head pitch and arousal. The immersive VR clips tested are available online as supplemental material.
A Public Database of Immersive VR Videos with Corresponding Ratings of Arousal, Valence, and Correlations between Head Movements and Self Report Measures

PubMed Central

Li, Benjamin J.; Bailenson, Jeremy N.; Pines, Adam; Greenleaf, Walter J.; Williams, Leanne M.

2017-01-01

Virtual reality (VR) has been proposed as a methodological tool to study the basic science of psychology and other fields. One key advantage of VR is that sharing of virtual content can lead to more robust replication and representative sampling. A database of standardized content will help fulfill this vision. There are two objectives to this study. First, we seek to establish and allow public access to a database of immersive VR video clips that can act as a potential resource for studies on emotion induction using virtual reality. Second, given the large sample size of participants needed to get reliable valence and arousal ratings for our video, we were able to explore the possible links between the head movements of the observer and the emotions he or she feels while viewing immersive VR. To accomplish our goals, we sourced for and tested 73 immersive VR clips which participants rated on valence and arousal dimensions using self-assessment manikins. We also tracked participants' rotational head movements as they watched the clips, allowing us to correlate head movements and affect. Based on past research, we predicted relationships between the standard deviation of head yaw and valence and arousal ratings. Results showed that the stimuli varied reasonably well along the dimensions of valence and arousal, with a slight underrepresentation of clips that are of negative valence and highly arousing. The standard deviation of yaw positively correlated with valence, while a significant positive relationship was found between head pitch and arousal. The immersive VR clips tested are available online as supplemental material. PMID:29259571
The valence bond glass phase

NASA Astrophysics Data System (ADS)

Tarzia, M.; Biroli, G.

2008-06-01

We show that a new glassy phase can emerge in the presence of strong magnetic frustration and quantum fluctuations. It is a valence bond glass (VBG). We study its properties solving the Hubbard-Heisenberg model on a Bethe lattice within the large-N limit introduced by Affleck and Marston. We work out the phase diagram that contains Fermi liquid, dimer and valence bond glass phases. This new glassy phase has no electronic or spin gap (although a pseudo-gap is observed), it is characterized by long-range critical valence bond correlations and is not related to any magnetic ordering. As a consequence, it is quite different from both valence bond crystals and spin glasses.
Measuring thought content valence after a breakup: Development of the Positive and Negative Ex-Relationship Thoughts (PANERT) scale.

PubMed

Brenner, Rachel E; Vogel, David L

2015-07-01

The end of a romantic relationship is a common and serious presenting concern among clients at university counseling centers. Researchers have highlighted the need to understand the nature of thoughts about an ex-relationship, because they may lead to unique clinical interventions. One aspect of thought that may be clinically relevant is content valence, or the positive or negative emotions associated with the content of the thought. Unfortunately, content valence has not been addressed in the romantic relationship dissolution literature. To address this omission, we developed the 12-item Positive and Negative Ex-Relationship Thoughts (PANERT) scale across 4 samples. In Sample 1 (n = 475), exploratory factor analyses demonstrated a multidimensional scale with 2 factors: positive content valence and negative content valence. Sample 2 (n = 509) and Sample 3 (n = 291) confirmed the factor structure in college and community samples. Internal consistencies ranged from .88-.94 for positive content valence and from .87-.94 for negative content valence. In Sample 4 (n = 133), construct validity was supported, with the PANERT factors uniquely predicting breakup distress, relationship preoccupation, depression, loss of self-concept, rediscovery of self-concept, negative emotional adjustment, and positive emotional adjustment. Further, the direction of these relationships suggest that positive thought content valence may be consistently maladaptive to recovery from an ex-relationship, and negative thought content valence may have maladaptive and adaptive features. Implications for future research and practice are discussed. (c) 2015 APA, all rights reserved).

Valence electronic properties of porphyrin derivatives.

PubMed

Stenuit, G; Castellarin-Cudia, C; Plekan, O; Feyer, V; Prince, K C; Goldoni, A; Umari, P

2010-09-28

We present a combined experimental and theoretical investigation of the valence electronic structure of porphyrin-derived molecules. The valence photoemission spectra of the free-base tetraphenylporphyrin and of the octaethylporphyrin molecule were measured using synchrotron radiation and compared with theoretical spectra calculated using the GW method and the density-functional method within the generalized gradient approximation. Only the GW results could reproduce the experimental data. We found that the contribution to the orbital energies due to electronic correlations has the same linear behavior in both molecules, with larger deviations in the vicinity of the HOMO level. This shows the importance of adequate treatment of electronic correlations in these organic systems.
Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn

NASA Astrophysics Data System (ADS)

Balabanov, Nikolai B.; Peterson, Kirk A.

2005-08-01

Sequences of basis sets that systematically converge towards the complete basis set (CBS) limit have been developed for the first-row transition metal elements Sc-Zn. Two families of basis sets, nonrelativistic and Douglas-Kroll-Hess (-DK) relativistic, are presented that range in quality from triple-ζ to quintuple-ζ. Separate sets are developed for the description of valence (3d4s) electron correlation (cc-pVnZ and cc-pVnZ-DK; n =T,Q, 5) and valence plus outer-core (3s3p3d4s) correlation (cc-pwCVnZ and cc-pwCVnZ-DK; n =T,Q, 5), as well as these sets augmented by additional diffuse functions for the description of negative ions and weak interactions (aug-cc-pVnZ and aug-cc-pVnZ-DK). Extensive benchmark calculations at the coupled cluster level of theory are presented for atomic excitation energies, ionization potentials, and electron affinities, as well as molecular calculations on selected hydrides (TiH, MnH, CuH) and other diatomics (TiF, Cu2). In addition to observing systematic convergence towards the CBS limits, both 3s3p electron correlation and scalar relativity are calculated to strongly impact many of the atomic and molecular properties investigated for these first-row transition metal species.
Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π-conjugated systems

NASA Astrophysics Data System (ADS)

Champagne, Benoı̂t; Botek, Edith; Nakano, Masayoshi; Nitta, Tomoshige; Yamaguchi, Kizashi

2005-03-01

The basis set and electron correlation effects on the static polarizability (α) and second hyperpolarizability (γ) are investigated ab initio for two model open-shell π-conjugated systems, the C5H7 radical and the C6H8 radical cation in their doublet state. Basis set investigations evidence that the linear and nonlinear responses of the radical cation necessitate the use of a less extended basis set than its neutral analog. Indeed, double-zeta-type basis sets supplemented by a set of d polarization functions but no diffuse functions already provide accurate (hyper)polarizabilities for C6H8 whereas diffuse functions are compulsory for C5H7, in particular, p diffuse functions. In addition to the 6-31G*+pd basis set, basis sets resulting from removing not necessary diffuse functions from the augmented correlation consistent polarized valence double zeta basis set have been shown to provide (hyper)polarizability values of similar quality as more extended basis sets such as augmented correlation consistent polarized valence triple zeta and doubly augmented correlation consistent polarized valence double zeta. Using the selected atomic basis sets, the (hyper)polarizabilities of these two model compounds are calculated at different levels of approximation in order to assess the impact of including electron correlation. As a function of the method of calculation antiparallel and parallel variations have been demonstrated for α and γ of the two model compounds, respectively. For the polarizability, the unrestricted Hartree-Fock and unrestricted second-order Møller-Plesset methods bracket the reference value obtained at the unrestricted coupled cluster singles and doubles with a perturbative inclusion of the triples level whereas the projected unrestricted second-order Møller-Plesset results are in much closer agreement with the unrestricted coupled cluster singles and doubles with a perturbative inclusion of the triples values than the projected unrestricted Hartree-Fock results. Moreover, the differences between the restricted open-shell Hartree-Fock and restricted open-shell second-order Møller-Plesset methods are small. In what concerns the second hyperpolarizability, the unrestricted Hartree-Fock and unrestricted second-order Møller-Plesset values remain of similar quality while using spin-projected schemes fails for the charged system but performs nicely for the neutral one. The restricted open-shell schemes, and especially the restricted open-shell second-order Møller-Plesset method, provide for both compounds γ values close to the results obtained at the unrestricted coupled cluster level including singles and doubles with a perturbative inclusion of the triples. Thus, to obtain well-converged α and γ values at low-order electron correlation levels, the removal of spin contamination is a necessary but not a sufficient condition. Density-functional theory calculations of α and γ have also been carried out using several exchange-correlation functionals. Those employing hybrid exchange-correlation functionals have been shown to reproduce fairly well the reference coupled cluster polarizability and second hyperpolarizability values. In addition, inclusion of Hartree-Fock exchange is of major importance for determining accurate polarizability whereas for the second hyperpolarizability the gradient corrections are large.
Benchmark quality total atomization energies of small polyatomic molecules

NASA Astrophysics Data System (ADS)

Martin, Jan M. L.; Taylor, Peter R.

1997-05-01

Successive coupled-cluster [CCSD(T)] calculations in basis sets of spdf, spdfg, and spdfgh quality, combined with separate Schwartz-type extrapolations A+B/(l+1/2)α of the self-consistent field (SCF) and correlation energies, permit the calculations of molecular total atomization energies (TAEs) with a mean absolute error of as low as 0.12 kcal/mol. For the largest molecule treated, C2H4, we find ∑D0=532.0 kcal/mol, in perfect agreement with experiment. The aug-cc-pV5Z basis set recovers on average about 99% of the valence correlation contribution to the TAE, and essentially the entire SCF contribution.
Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements

NASA Astrophysics Data System (ADS)

Hill, J. Grant; Peterson, Kirk A.

2017-12-01

New correlation consistent basis sets based on pseudopotential (PP) Hamiltonians have been developed from double- to quintuple-zeta quality for the late alkali (K-Fr) and alkaline earth (Ca-Ra) metals. These are accompanied by new all-electron basis sets of double- to quadruple-zeta quality that have been contracted for use with both Douglas-Kroll-Hess (DKH) and eXact 2-Component (X2C) scalar relativistic Hamiltonians. Sets for valence correlation (ms), cc-pVnZ-PP and cc-pVnZ-(DK,DK3/X2C), in addition to outer-core correlation [valence + (m-1)sp], cc-p(w)CVnZ-PP and cc-pwCVnZ-(DK,DK3/X2C), are reported. The -PP sets have been developed for use with small-core PPs [I. S. Lim et al., J. Chem. Phys. 122, 104103 (2005) and I. S. Lim et al., J. Chem. Phys. 124, 034107 (2006)], while the all-electron sets utilized second-order DKH Hamiltonians for 4s and 5s elements and third-order DKH for 6s and 7s. The accuracy of the basis sets is assessed through benchmark calculations at the coupled-cluster level of theory for both atomic and molecular properties. Not surprisingly, it is found that outer-core correlation is vital for accurate calculation of the thermodynamic and spectroscopic properties of diatomic molecules containing these elements.
Intrinsic electronic defects and multiple-atom processes in the oxidic semiconductor Ga2O3

NASA Astrophysics Data System (ADS)

Schmeißer, Dieter; Henkel, Karsten

2018-04-01

We report on the electronic structure of gallium oxide (Ga2O3) single crystals as studied by resonant photoelectron spectroscopy (resPES). We identify intrinsic electronic defects that are formed by mixed-atomic valence states. We differentiate three coexisting defect states that differ in their electronic correlation energy and their spatial localization lengths. Their relative abundance is described by a fractional ionicity with covalent and ionic bonding contributions. For Ga2O3, our analyses of the resPES data enable us to derive two main aspects: first, experimental access is given to determine the ionicity based on the original concepts of Pauling and Phillips. Second, we report on multi-atomic energy loss processes in the Ga2p core level and X-ray absorption data. The two experimental findings can be explained consistently in the same context of mixed-atomic valence states and intrinsic electronic defects.
Lattice QCD with mixed action - Borici-Creutz valence quark on staggered sea

NASA Astrophysics Data System (ADS)

Basak, Subhasish; Goswami, Jishnu; Chakrabarti, Dipankar

2018-03-01

Mixed action lattice QCD with Borici-Creutz valence quarks on staggered sea is investigated. The counter terms in Borici-Creutz action are fixed nonperturbatively to restore the broken symmetries. On symmetry restoration, the usual signatures of partial quenching / unitarity violation like negative scalar correlator are observed. The size of unitarity violation due to different discretization of valence and sea quark is determined by measuring Δmix.
Chromium valences in ureilite olivine and implications for ureilite petrogenesis

NASA Astrophysics Data System (ADS)

Goodrich, C. A.; Sutton, S. R.; Wirick, S.; Jercinovic, M. J.

2013-12-01

Ureilites are a group of ultramafic achondrites commonly thought to be residues of partial melting on a carbon-rich asteroid. They show a large variation in FeO content (olivine Fo values ranging from ∼74 to 95) that cannot be due to igneous fractionation and suggests instead variation in oxidation state. The presence of chromite in only a few of the most ferroan (Fo 75-76) samples appears to support such a model. MicroXANES analyses were used in this study to determine the valence states of Cr (previously unknown) in olivine cores of 11 main group ureilites. The goal of this work was to use a method that is independent of Fo to determine the oxidation conditions under which ureilites formed, in order to evaluate whether the ureilite FeO-variation is correlated with oxidation state, and whether it is nebular or planetary in origin. Two of the analyzed samples, LEW 88774 (Fo 74.2) and NWA 766 (Fo 76.7) contain primary chromite; two others, LAP 03587 (Fo 74.4) and CMS 04048 (Fo 76.2) contain sub-micrometer-sized exsolutions of chromite + Ca-rich pyroxene in olivine; and one, EET 96328 (Fo 85.2) contains an unusual chromite grain of uncertain origin. No chromite has been observed in the remaining six samples (Fo 77.4-92.3). Chromium in olivine in all eleven samples was found to be dominated by the divalent species, with valences ranging from 2.10 ± 0.02 (1σ) to 2.46 ± 0.04. The non-chromite-bearing ureilites have the most reduced Cr, with a weighted mean valence of 2.12 ± 0.01, i.e., Cr2+/Cr3+ = 7.33. All low-Fo chromite-bearing ureilites have more oxidized Cr, with valences ranging from 2.22 ± 0.03 to 2.46 ± 0.04. EET 96328, whose chromite grain we interpret as a late-crystallizing phase, yielded a reduced Cr valence of 2.15 ± 0.07, similar to the non-chromite-bearing samples. Based on the measured Cr valences, magmatic (1200-1300 °C) oxygen fugacities (fO2) of the non-chromite-bearing samples were estimated to be in the range IW-1.9 to IW-2.8 (assuming basaltic melt composition), consistent with fO2 values obtained by assuming olivine-silica-iron metal (OSI) equilibrium. For the primary chromite-bearing-ureilites, the corresponding fO2 were estimated (again, assuming basaltic melt composition) to be ∼IW to IW+1.0, i.e., several orders of magnitude more oxidizing than the conditions estimated for the chromite-free ureilites. In terms of Fo and Cr valence properties, ureilites appear to form two groups rather than a single “Cr-valence (or fO2) vs. Fo” trend. The chromite-bearing ureilites show little variation in Fo (∼74-76) but significant variation in Cr valence, while the non-chromite-bearing ureilites show significant variation in Fo (∼77-95) and little variation in Cr valence. These groups are unrelated to petrologic type (i.e., olivine-pigeonite, olivine-orthopyroxene, or augite-bearing). The chromite-bearing ureilites also have lower contents of Cr in olivine than most non-chromite-bearing ureilites, consistent with predictions based on Cr olivine/melt partitioning in spinel saturated vs. non-spinel-saturated systems. Under the assumption that at magmatic temperatures graphite-gas equilibria controlled fO2 at all depths on the ureilite parent body, we conclude: (1) that ureilite precursor materials having the Fo and Cr valence properties now observed in ureilites are unlikely to have been preserved during planetary processing; and (2) that the Fo and Cr valence properties now observed in ureilites are consistent with having been established by high-temperature carbon redox control over a range of depths on a plausible-sized ureilite parent body. The apparent limit on ureilite Fo values around 74-76 suggests that the precursor material(s) had bulk mg# ⩾ that of LL chondrites.
Benchmark calculations with correlated molecular wavefunctions. XIII. Potential energy curves for He2, Ne2 and Ar2 using correlation consistent basis sets through augmented sextuple zeta

NASA Astrophysics Data System (ADS)

van Mourik, Tanja

1999-02-01

The potential energy curves of the rare gas dimers He2, Ne2, and Ar2 have been computed using correlation consistent basis sets ranging from singly augmented aug-cc-pVDZ sets through triply augmented t-aug-cc-pV6Z sets, with the augmented sextuple basis sets being reported herein. Several methods for including electron correlation were investigated, namely Moller-Plesset perturbation theory (MP2, MP3 and MP4) and coupled cluster theory [CCSD and CCSD(T)]. For He2CCSD(T)/d-aug-cc-pV6Z calculations yield a well depth of 7.35cm-1 (10.58K), with an estimated complete basis set (CBS) limit of 7.40cm-1 (10.65K). The latter is smaller than the 'exact' well depth (Aziz, R. A., Janzen, A. R., and Moldover, M. R., 1995, Phys. Rev. Lett., 74, 1586) by about 0.2cm-1 (0.35K). The Ne well depth, computed with the CCSD(T)/d-aug-cc-pV6Z method, is 28.31cm-1 and the estimated CBS limit is 28.4cm-1, approximately 1cm-1 smaller than the empirical potential of Aziz, R. A., and Slaman, M., J., 1989, Chem. Phys., 130, 187. Inclusion of core and core-valence correlation effects has a negligible effect on the Ne well depth, decreasing it by only 0.04cm-1. For Ar2, CCSD(T)/ d-aug-cc-pV6Z calculations yield a well depth of 96.2cm-1. The corresponding HFDID potential of Aziz, R. A., 1993, J. chem. Phys., 99, 4518 predicts of D of 99.7cm-1. Inclusion of core and core-valence effects in Ar increases the well depth and decreases the discrepancy by approximately 1cm-1.
Differences in neural activity when processing emotional arousal and valence in autism spectrum disorders.

PubMed

Tseng, Angela; Wang, Zhishun; Huo, Yuankai; Goh, Suzanne; Russell, James A; Peterson, Bradley S

2016-02-01

Individuals with autism spectrum disorders (ASD) often have difficulty recognizing and interpreting facial expressions of emotion, which may impair their ability to navigate and communicate successfully in their social, interpersonal environments. Characterizing specific differences between individuals with ASD and their typically developing (TD) counterparts in the neural activity subserving their experience of emotional faces may provide distinct targets for ASD interventions. Thus we used functional magnetic resonance imaging (fMRI) and a parametric experimental design to identify brain regions in which neural activity correlated with ratings of arousal and valence for a broad range of emotional faces. Participants (51 ASD, 84 TD) were group-matched by age, sex, IQ, race, and socioeconomic status. Using task-related change in blood-oxygen-level-dependent (BOLD) fMRI signal as a measure, and covarying for age, sex, FSIQ, and ADOS scores, we detected significant differences across diagnostic groups in the neural activity subserving the dimension of arousal but not valence. BOLD-signal in TD participants correlated inversely with ratings of arousal in regions associated primarily with attentional functions, whereas BOLD-signal in ASD participants correlated positively with arousal ratings in regions commonly associated with impulse control and default-mode activity. Only minor differences were detected between groups in the BOLD signal correlates of valence ratings. Our findings provide unique insight into the emotional experiences of individuals with ASD. Although behavioral responses to face-stimuli were comparable across diagnostic groups, the corresponding neural activity for our ASD and TD groups differed dramatically. The near absence of group differences for valence correlates and the presence of strong group differences for arousal correlates suggest that individuals with ASD are not atypical in all aspects of emotion-processing. Studying these similarities and differences may help us to understand the origins of divergent interpersonal emotional experience in persons with ASD. Hum Brain Mapp 37:443-461, 2016. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.
Differences in Neural Activity when Processing Emotional Arousal and Valence in Autism Spectrum Disorders

PubMed Central

Tseng, Angela; Wang, Zhishun; Huo, Yuankai; Goh, Suzanne; Russell, James A.; Peterson, Bradley S.

2016-01-01

Individuals with autism spectrum disorders (ASD) often have difficulty recognizing and interpreting facial expressions of emotion, which may impair their ability to navigate and communicate successfully in their social, interpersonal environments. Characterizing specific differences between individuals with ASD and their typically-developing (TD) counterparts in the neural activity subserving their experience of emotional faces may provide distinct targets for ASD interventions. Thus we used functional magnetic resonance imaging (fMRI) and a parametric experimental design to identify brain regions in which neural activity correlated with ratings of arousal and valence for a broad range of emotional faces. Participants (51 ASD, 84 TD) were group-matched by age, sex, IQ, race, and socioeconomic status. Using task-related change in blood-oxygen-level-dependent (BOLD) fMRI signal as a measure, and covarying for age, sex, FSIQ, and ADOS scores, we detected significant differences across diagnostic groups in the neural activity subserving the dimension of arousal but not valence. BOLD-signal in TD participants correlated inversely with ratings of arousal in regions associated primarily with attentional functions, whereas BOLD-signal in ASD participants correlated positively with arousal ratings in regions commonly associated with impulse control and default-mode activity. Only minor differences were detected between groups in the BOLD signal correlates of valence ratings. Our findings provide unique insight into the emotional experiences of individuals with ASD. Although behavioral responses to face-stimuli were comparable across diagnostic groups, the corresponding neural activity for our ASD and TD groups differed dramatically. The near absence of group differences for valence correlates and the presence of strong group differences for arousal correlates suggest that individuals with ASD are not atypical in all aspects of emotion-processing. Studying these similarities and differences may help us to understand the origins of divergent interpersonal emotional experience in persons with ASD. PMID:26526072
Accurate perception of negative emotions predicts functional capacity in schizophrenia.

PubMed

Abram, Samantha V; Karpouzian, Tatiana M; Reilly, James L; Derntl, Birgit; Habel, Ute; Smith, Matthew J

2014-04-30

Several studies suggest facial affect perception (FAP) deficits in schizophrenia are linked to poorer social functioning. However, whether reduced functioning is associated with inaccurate perception of specific emotional valence or a global FAP impairment remains unclear. The present study examined whether impairment in the perception of specific emotional valences (positive, negative) and neutrality were uniquely associated with social functioning, using a multimodal social functioning battery. A sample of 59 individuals with schizophrenia and 41 controls completed a computerized FAP task, and measures of functional capacity, social competence, and social attainment. Participants also underwent neuropsychological testing and symptom assessment. Regression analyses revealed that only accurately perceiving negative emotions explained significant variance (7.9%) in functional capacity after accounting for neurocognitive function and symptoms. Partial correlations indicated that accurately perceiving anger, in particular, was positively correlated with functional capacity. FAP for positive, negative, or neutral emotions were not related to social competence or social attainment. Our findings were consistent with prior literature suggesting negative emotions are related to functional capacity in schizophrenia. Furthermore, the observed relationship between perceiving anger and performance of everyday living skills is novel and warrants further exploration. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.
Block correlated second order perturbation theory with a generalized valence bond reference function.

PubMed

Xu, Enhua; Li, Shuhua

2013-11-07

The block correlated second-order perturbation theory with a generalized valence bond (GVB) reference (GVB-BCPT2) is proposed. In this approach, each geminal in the GVB reference is considered as a "multi-orbital" block (a subset of spin orbitals), and each occupied or virtual spin orbital is also taken as a single block. The zeroth-order Hamiltonian is set to be the summation of the individual Hamiltonians of all blocks (with explicit two-electron operators within each geminal) so that the GVB reference function and all excited configuration functions are its eigenfunctions. The GVB-BCPT2 energy can be directly obtained without iteration, just like the second order Mo̸ller-Plesset perturbation method (MP2), both of which are size consistent. We have applied this GVB-BCPT2 method to investigate the equilibrium distances and spectroscopic constants of 7 diatomic molecules, conformational energy differences of 8 small molecules, and bond-breaking potential energy profiles in 3 systems. GVB-BCPT2 is demonstrated to have noticeably better performance than MP2 for systems with significant multi-reference character, and provide reasonably accurate results for some systems with large active spaces, which are beyond the capability of all CASSCF-based methods.
Ultrafast dynamics of low-energy electron attachment via a non-valence correlation-bound state

NASA Astrophysics Data System (ADS)

Rogers, Joshua P.; Anstöter, Cate S.; Verlet, Jan R. R.

2018-03-01

The primary electron-attachment process in electron-driven chemistry represents one of the most fundamental chemical transformations with wide-ranging importance in science and technology. However, the mechanistic detail of the seemingly simple reaction of an electron and a neutral molecule to form an anion remains poorly understood, particularly at very low electron energies. Here, time-resolved photoelectron imaging was used to probe the electron-attachment process to a non-polar molecule using time-resolved methods. An initially populated diffuse non-valence state of the anion that is bound by correlation forces evolves coherently in ∼30 fs into a valence state of the anion. The extreme efficiency with which the correlation-bound state serves as a doorway state for low-energy electron attachment explains a number of electron-driven processes, such as anion formation in the interstellar medium and electron attachment to fullerenes.
Even in early childhood offspring alcohol expectancies correspond to parental drinking.

PubMed

Kuntsche, Emmanuel; Kuntsche, Sandra

2018-02-01

Research has found that children as young as preschoolers have an idea about the valence (positive vs. negative) and activation (arousal vs. sedation) of emotional change when adults drink alcohol. The development of alcohol expectancies at such a young age may be due to observed parental alcohol use. Three measures of alcohol use (frequency, quantity and binge drinking) assessed among 115 fathers and 149 mothers were correlated with four alcohol expectancy factors (crossing valence and activation) of their offspring, aged three to six (70 boys and 82 girls). For both arousal and sedation expectancies and across alcohol use measures of both fathers and mothers, the greater parental alcohol use was, the higher their sons' negative and the lower positive alcohol expectancies were. For negative expectancies (particularly sedation, i.e., drinking when feeling sad or depressed), there was a stronger and more consistent association with paternal than with maternal drinking. For daughters, there was no consistent association between any expectancy factor and any parental drinking behavior. Already among preschoolers, parental drinking was found to be correlated with their sons' alcohol expectancies in the sense that they may observe and associate positive emotional consequences (feeling joyful, happy, calm, relaxed etc.) with moderate parental drinking and negative emotional consequences (feeling angry, nervous, sad, depressed etc.) with excessive drinking. This may be important for prevention, as expectancies have been found to be predominant predictors of early alcohol initiation and development of risky drinking in adolescence and beyond. Copyright © 2017 Elsevier B.V. All rights reserved.
Orbital optimisation in the perfect pairing hierarchy: applications to full-valence calculations on linear polyacenes

NASA Astrophysics Data System (ADS)

Lehtola, Susi; Parkhill, John; Head-Gordon, Martin

2018-03-01

We describe the implementation of orbital optimisation for the models in the perfect pairing hierarchy. Orbital optimisation, which is generally necessary to obtain reliable results, is pursued at perfect pairing (PP) and perfect quadruples (PQ) levels of theory for applications on linear polyacenes, which are believed to exhibit strong correlation in the π space. While local minima and σ-π symmetry breaking solutions were found for PP orbitals, no such problems were encountered for PQ orbitals. The PQ orbitals are used for single-point calculations at PP, PQ and perfect hextuples (PH) levels of theory, both only in the π subspace, as well as in the full σπ valence space. It is numerically demonstrated that the inclusion of single excitations is necessary also when optimised orbitals are used. PH is found to yield good agreement with previously published density matrix renormalisation group data in the π space, capturing over 95% of the correlation energy. Full-valence calculations made possible by our novel, efficient code reveal that strong correlations are weaker when larger basis sets or active spaces are employed than in previous calculations. The largest full-valence PH calculations presented correspond to a (192e,192o) problem.
Transition energy and potential energy curves for ionized inner-shell states of CO, O2 and N 2 calculated by several inner-shell multiconfigurational approaches.

PubMed

Moura, Carlos E V de; Oliveira, Ricardo R; Rocha, Alexandre B

2013-05-01

Potential energy curves and inner-shell ionization energies of carbon monoxide, oxygen and nitrogen molecules were calculated using several forms of the inner-shell multiconfigurational self-consistent field (IS-MCSCF) method-a recently proposed protocol to obtain specifically converged inner-shell states at this level. The particular forms of the IS-MCSCF method designated IS-GVB-PP, IS-FVBL and IS-CASSCF stand for perfect pairing generalized valence bond, full valence bond-like MCSCF and complete active space self consistent field, respectively. A comparison of these different versions of the IS-MCSCF method was carried out for the first time. The results indicate that inner-shell states are described accurately even for the simplest version of the method (IS-GVB-PP). Dynamic correlation was recovered by multireference configuration interaction or multireference perturbation theory. For molecules not having equivalent atoms, all methods led to comparable and accurate transition energies. For molecules with equivalent atoms, the most accurate results were obtained by multireference perturbation theory. Scalar relativistic effects were accounted for using the Douglas-Kroll-Hess Hamiltonian.
Effects of valence and arousal on written word recognition: time course and ERP correlates.

PubMed

Citron, Francesca M M; Weekes, Brendan S; Ferstl, Evelyn C

2013-01-15

Models of affect assume a two-dimensional framework, composed of emotional valence and arousal. Although neuroimaging evidence supports a neuro-functional distinction of their effects during single word processing, electrophysiological studies have not yet compared the effects of arousal within the same category of valence (positive and negative). Here we investigate effects of arousal and valence on written lexical decision. Amplitude differences between emotion and neutral words were seen in the early posterior negativity (EPN), the late positive complex and in a sustained slow positivity. In addition, trends towards interactive effects of valence and arousal were observed in the EPN, showing larger amplitude for positive, high-arousal and negative, low-arousal words. The results provide initial evidence for interactions between arousal and valence during processing of positive words and highlight the importance of both variables in studies of emotional stimulus processing. Crown Copyright © 2012. Published by Elsevier Ireland Ltd. All rights reserved.
Electronic Structures of Purple Bronze KMo6O17 Studied by X-Ray Photoemission Spectra

NASA Astrophysics Data System (ADS)

Qin, Xiaokui; Wei, Junyin; Shi, Jing; Tian, Mingliang; Chen, Hong; Tian, Decheng

X-ray photoemission spectroscopy study has been performed for the purple bronze KMo6O17. The structures of conduction band and valence band are analogous to the results of ultraviolet photoemission spectra and are also consistent with the model of Travaglini et al., but the gap between conduction and valence band is insignificant. The shape of asymmetric and broadening line of O-1s is due to unresolved contributions from the many inequivalent oxygen sites in this crystal structure. Mo 3d core-level spectrum reveals that there are two kinds of valence states of Molybdenum (Mo+5 and Mo+6). The calculated average valence state is about +5.6, which is consistent with the expectation value from the composition of this material. The tail of Mo-3d spectrum toward higher binding energy is the consequence of the excitation of electron-hole pairs with singularity index of 0.21.
Cognitive Correlates of Adolescents' Aspirations to Leadership: A Developmental Study.

ERIC Educational Resources Information Center

Singer, Ming

1990-01-01

Examined age and gender differences in leadership aspirations among adolescents (N=130) by measuring overall leadership aspirations, valence-instrumentality expectancies for leadership outcomes, self-efficacy perceptions, and attributions of effective leadership. Found significant gender differences in valence scores and age differences in…

Attachment Patterns Trigger Differential Neural Signature of Emotional Processing in Adolescents

PubMed Central

Decety, Jean; Huepe, David; Cardona, Juan Felipe; Canales-Johnson, Andres; Sigman, Mariano; Mikulan, Ezequiel; Helgiu, Elena; Baez, Sandra; Manes, Facundo; Lopez, Vladimir; Ibañez, Agustín

2013-01-01

Background Research suggests that individuals with different attachment patterns process social information differently, especially in terms of facial emotion recognition. However, few studies have explored social information processes in adolescents. This study examined the behavioral and ERP correlates of emotional processing in adolescents with different attachment orientations (insecure attachment group and secure attachment group; IAG and SAG, respectively). This study also explored the association of these correlates to individual neuropsychological profiles. Methodology/Principal Findings We used a modified version of the dual valence task (DVT), in which participants classify stimuli (faces and words) according to emotional valence (positive or negative). Results showed that the IAG performed significantly worse than SAG on tests of executive function (EF attention, processing speed, visuospatial abilities and cognitive flexibility). In the behavioral DVT, the IAG presented lower performance and accuracy. The IAG also exhibited slower RTs for stimuli with negative valence. Compared to the SAG, the IAG showed a negative bias for faces; a larger P1 and attenuated N170 component over the right hemisphere was observed. A negative bias was also observed in the IAG for word stimuli, which was demonstrated by comparing the N170 amplitude of the IAG with the valence of the SAG. Finally, the amplitude of the N170 elicited by the facial stimuli correlated with EF in both groups (and negative valence with EF in the IAG). Conclusions/Significance Our results suggest that individuals with different attachment patterns process key emotional information and corresponding EF differently. This is evidenced by an early modulation of ERP components’ amplitudes, which are correlated with behavioral and neuropsychological effects. In brief, attachments patterns appear to impact multiple domains, such as emotional processing and EFs. PMID:23940552
First impressions of HIV risk: it takes only milliseconds to scan a stranger.

PubMed

Renner, Britta; Schmälzle, Ralf; Schupp, Harald T

2012-01-01

Research indicates that many people do not use condoms consistently but instead rely on intuition to identify sexual partners high at risk for HIV infection. The present studies examined neural correlates for first impressions of HIV risk and determined the association of perceived HIV risk with other trait characteristics. Participants were presented with 120 self-portraits retrieved from a popular online photo-sharing community (www.flickr.com). Factor analysis of various explicit ratings of trait characteristics yielded two orthogonal factors: (1) a 'valence-approach' factor encompassing perceived attractiveness, healthiness, valence, and approach tendencies, and (2) a 'safeness' factor, entailing judgments of HIV risk, trustworthiness, and responsibility. These findings suggest that HIV risk ratings systematically relate to cardinal features of a high-risk HIV stereotype. Furthermore, event-related brain potential recordings revealed neural correlates of first impressions about HIV risk. Target persons perceived as risky elicited a differential brain response in a time window from 220-340 ms and an increased late positive potential in a time window from 350-700 ms compared to those perceived as safe. These data suggest that impressions about HIV risk can be formed in a split second and despite a lack of information about the actual risk profile. Findings of neural correlates of risk impressions and their relationship to key features of the HIV risk stereotype are discussed in the context of the 'risk as feelings' theory.
Evidence that attitude accessibility augments the relationship between speeding attitudes and speeding behavior: a test of the MODE model in the context of driving.

PubMed

Elliott, Mark A; Lee, Emme; Robertson, Jamie S; Innes, Rhona

2015-01-01

According to the MODE model of attitude-to-behavior processes, attitude accessibility augments attitude-behavior correspondence, reflecting an automatic influence of attitudes on behavior. We therefore tested whether attitude accessibility moderates the attitude-behavior relationship in a context that is governed by characteristically automatic behavior, namely driving. In study 1 (correlational design), participants (N=130) completed online questionnaire measures of the valences and accessibilities of their attitudes towards speeding. Two weeks later, online questionnaire measures of subsequent speeding behavior were obtained. Attitude valence was a significantly better predictor of behavior at high (mean+1SD) versus low (mean-1SD) levels of attitude accessibility. In study 2 (experimental design), attitude accessibility was manipulated with a repeated attitude expression task. Immediately after the manipulation, participants (N=122) completed online questionnaire measures of attitude valence and accessibility, and two weeks later, subsequent speeding behavior. Increased attitude accessibility in the experimental (versus control) condition generated an increase in attitude-behavior correspondence. The findings are consistent with the MODE model's proposition that attitudes can exert an automatic influence on behavior. Interventions to reduce speeding could usefully increase the accessibility of anti-speeding attitudes and reduce the accessibility of pro-speeding attitudes. Copyright © 2014 Elsevier Ltd. All rights reserved.
Influence of iron doping on tetravalent nickel content in catalytic oxygen evolving films

PubMed Central

Li, Nancy; Bediako, D. Kwabena; Hadt, Ryan G.; Hayes, Dugan; Kempa, Thomas J.; von Cube, Felix; Bell, David C.; Chen, Lin X.; Nocera, Daniel G.

2017-01-01

Iron doping of nickel oxide films results in enhanced activity for promoting the oxygen evolution reaction (OER). Whereas this enhanced activity has been ascribed to a unique iron site within the nickel oxide matrix, we show here that Fe doping influences the Ni valency. The percent of Fe3+ doping promotes the formation of formal Ni4+, which in turn directly correlates with an enhanced activity of the catalyst in promoting OER. The role of Fe3+ is consistent with its behavior as a superior Lewis acid. PMID:28137835
Influence of iron doping on tetravalent nickel content in catalytic oxygen evolving films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Nancy; Bediako, D. Kwabena; Hadt, Ryan G.

2017-01-30

Iron doping of nickel oxide films results in enhanced activity for promoting the oxygen evolution reaction (OER). Whereas this enhanced activity has been ascribed to a unique iron site within the nickel oxide matrix, we show here that Fe doping influences the Ni valency. The percent of Fe3+ doping promotes the formation of formal Ni4+, which in turn directly correlates with an enhanced activity of the catalyst in promoting OER. The role of Fe3+ is consistent with its behavior as a superior Lewis acid.
The iconography of mourning and its neural correlates: a functional neuroimaging study

PubMed Central

Labek, Karin; Berger, Samantha; Buchheim, Anna; Bosch, Julia; Spohrs, Jennifer; Dommes, Lisa; Beschoner, Petra; Stingl, Julia C.

2017-01-01

Abstract The present functional neuroimaging study focuses on the iconography of mourning. A culture-specific pattern of body postures of mourning individuals, mostly suggesting withdrawal, emerged from a survey of visual material. When used in different combinations in stylized drawings in our neuroimaging study, this material activated cortical areas commonly seen in studies of social cognition (temporo-parietal junction, superior temporal gyrus, and inferior temporal lobe), empathy for pain (somatosensory cortex), and loss (precuneus, middle/posterior cingular gyrus). This pattern of activation developed over time. While in the early phases of exposure lower association areas, such as the extrastriate body area, were active, in the late phases activation in parietal and temporal association areas and the prefrontal cortex was more prominent. These findings are consistent with the conventional and contextual character of iconographic material, and further differentiate it from emotionally negatively valenced and high-arousing stimuli. In future studies, this neuroimaging assay may be useful in characterizing interpretive appraisal of material of negative emotional valence. PMID:28449116
The concurrent and longitudinal relationships between adolescents' use of social network sites and their social self-esteem.

PubMed

Valkenburg, Patti M; Koutamanis, Maria; Vossen, Helen G M

2017-11-01

The first aim of this study was to investigate the concurrent and longitudinal relationships between adolescents' use of social network sites (SNSs) and their social self-esteem. The second aim was to investigate whether the valence of the feedback that adolescents receive on SNSs can explain these relationships. We conducted a three-wave panel study among 852 pre- and early adolescents (10-15 years old). In line with earlier research, we found significant concurrent correlations between adolescents' SNS use and their social self-esteem in all three data waves. The longitudinal results only partly confirmed these concurrent findings: Adolescents' initial SNS use did not significantly influence their social self-esteem in subsequent years. In contrast, their initial social self-esteem consistently influenced their SNS use in subsequent years. The valence of online feedback from close friends and acquaintances explained the concurrent relationship between SNS use and social self-esteem, but not the longitudinal relationship. Results are discussed in terms of their methodological and theoretical implications.
N450 and LPC Event-Related Potential Correlates of an Emotional Stroop Task with Words Differing in Valence and Emotional Origin

PubMed Central

Imbir, Kamil K.; Spustek, Tomasz; Duda, Joanna; Bernatowicz, Gabriela; Żygierewicz, Jarosław

2017-01-01

Affective meaning of verbal stimuli was found to influence cognitive control as expressed in the Emotional Stroop Task (EST). Behavioral studies have shown that factors such as valence, arousal, and emotional origin of reaction to stimuli associated with words can lead to lengthening of reaction latencies in EST. Moreover, electrophysiological studies have revealed that affective meaning altered amplitude of some components of evoked potentials recorded during EST, and that this alteration correlated with the performance in EST. The emotional origin was defined as processing based on automatic vs. reflective mechanisms, that underlines formation of emotional reactions to words. The aim of the current study was to investigate, within the framework of EST, correlates of processing of words differing in valence and origin levels, but matched in arousal, concreteness, frequency of appearance and length. We found no behavioral differences in response latencies. When controlling for origin, we found no effects of valence. We found the effect of origin on ERP in two time windows: 290–570 and 570–800 ms. The earlier effect can be attributed to cognitive control while the latter is rather the manifestation of explicit processing of words. In each case, reflective originated stimuli evoked more positive amplitudes compared to automatic originated words. PMID:28611717
Effects of Valence and Origin of Emotions in Word Processing Evidenced by Event Related Potential Correlates in a Lexical Decision Task

PubMed Central

Imbir, Kamil K.; Spustek, Tomasz; Żygierewicz, Jarosław

2016-01-01

This paper presents behavioral and event-related potential (ERP) correlates of emotional word processing during a lexical decision task (LDT). We showed that valence and origin (two distinct affective properties of stimuli) help to account for the ERP correlates of LDT. The origin of emotion is a factor derived from the emotion duality model. This model distinguishes between the automatic and controlled elicitation of emotional states. The subjects’ task was to discriminate words from pseudo-words. The stimulus words were carefully selected to differ with respect to valence and origin whilst being matched with respect to arousal, concreteness, length and frequency in natural language. Pseudo-words were matched to words with respect to length. The subjects were 32 individuals aged from 19 to 26 years who were invited to participate in an EEG study of lexical decision making. They evaluated a list of words and pseudo-words. We found that valence modulated the amplitude of the FN400 component (290–375 ms) at centro-frontal (Fz, Cz) region, whereas origin modulated the amplitude of the component in the LPC latency range (375–670 ms). The results indicate that the origin of stimuli should be taken into consideration while deliberating on the processing of emotional words. PMID:26973569
N450 and LPC Event-Related Potential Correlates of an Emotional Stroop Task with Words Differing in Valence and Emotional Origin.

PubMed

Imbir, Kamil K; Spustek, Tomasz; Duda, Joanna; Bernatowicz, Gabriela; Żygierewicz, Jarosław

2017-01-01

Affective meaning of verbal stimuli was found to influence cognitive control as expressed in the Emotional Stroop Task (EST). Behavioral studies have shown that factors such as valence, arousal, and emotional origin of reaction to stimuli associated with words can lead to lengthening of reaction latencies in EST. Moreover, electrophysiological studies have revealed that affective meaning altered amplitude of some components of evoked potentials recorded during EST, and that this alteration correlated with the performance in EST. The emotional origin was defined as processing based on automatic vs. reflective mechanisms, that underlines formation of emotional reactions to words. The aim of the current study was to investigate, within the framework of EST, correlates of processing of words differing in valence and origin levels, but matched in arousal, concreteness, frequency of appearance and length. We found no behavioral differences in response latencies. When controlling for origin, we found no effects of valence. We found the effect of origin on ERP in two time windows: 290-570 and 570-800 ms. The earlier effect can be attributed to cognitive control while the latter is rather the manifestation of explicit processing of words. In each case, reflective originated stimuli evoked more positive amplitudes compared to automatic originated words.
Nature of the valence band states in Bi2(Ca, Sr, La)3Cu2O8

NASA Astrophysics Data System (ADS)

Wells, B. O.; Lindberg, P. A. P.; Shen, Z.-X.; Dessau, D. S.; Spicer, W. E.; Lindau, I.; Mitzi, D. B.; Kapitulnik, A.

1990-01-01

We have used photoemission spectroscopy to examine the symmetry of the occupied states of the valence band for the La doped superconductor Bi2(Ca, Sr, La)3Cu2O8. While the oxygen states near the bottom of the 7 eV wide valence band exhibit predominantly O 2pz symmetry, the states at the top of the valence band extending to the Fermi level are found to have primarily O 2px and O 2py character. We have also examined anomalous intensity enhancements in the valence band feature for photon energies near 18 eV. These enhancements, which occur at photon energies ranging from 15.8 to 18.0 eV for the different valence band features, are not consistent with either simple final state effects or direct O2s transitions to unoccupied O2p states.
Valence-band states in Bi2(Ca,Sr,La)3Cu2O8

NASA Astrophysics Data System (ADS)

Wells, B. O.; Lindberg, P. A. P.; Shen, Z.-X.; Dessau, D. S.; Spicer, W. E.; Lindau, I.; Mitzi, D. B.; Kapitulnik, A.

1989-09-01

We have used photoemission spectroscopy to examine the symmetry of the occupied states of the valence band for the La-doped superconductor Bi2(Ca,Sr,La)3Cu2O8. While the oxygen states near the bottom of the 7-eV wide valence band exhibit predominantly O 2pz symmetry, the states at the top of the valence band extending to the Fermi level are found to have primarily O 2px and O 2py character. We have also examined anomalous intensity enhancements in the valence-band features for photon energies near 18 eV. These enhancements, which occur at photon energies ranging from 15.8 to 18.0 eV for the different valence-band features, are not consistent with either simple final-state effects or direct O 2s transitions to unoccupied O 2p states.
Pressure and temperature dependence of the Ce valence and c -f hybridization gap in Ce T2In5(T =Co ,Rh ,Ir ) heavy-fermion superconductors

NASA Astrophysics Data System (ADS)

Yamaoka, H.; Yamamoto, Y.; Schwier, E. F.; Honda, F.; Zekko, Y.; Ohta, Y.; Lin, J.-F.; Nakatake, M.; Iwasawa, H.; Arita, M.; Shimada, K.; Hiraoka, N.; Ishii, H.; Tsuei, K.-D.; Mizuki, J.

2015-12-01

Pressure- and temperature-induced changes in the Ce valence and c -f hybridization of the Ce115 superconductors have been studied systematically. Resonant x-ray-emission spectroscopy indicated that the increase of the Ce valence with pressure was significant for CeCoIn5, and moderate for CeIr (In0.925Cd0.075)5 . We found no abrupt change of the Ce valence in the Kondo regime for CeIr (In0.925Cd0.075)5 , which suggests that valence fluctuations are unlikely to mediate the superconductivity in this material. X-ray-diffraction results were consistent with the pressure-induced change in the Ce valence. High-resolution photoelectron spectroscopy revealed a temperature-dependent reduction of the spectral intensity at the Fermi level, indicating enhanced c -f hybridization on cooling.
Application of the bond valence method in the non-isovalent semiconductor alloy (GaN) 1–x (ZnO) x

DOE PAGES

Liu, Jian

2016-09-29

This paper studies the bond valence method (BVM) and its application in the non-isovalent semiconductor alloy (GaN) 1-x(ZnO) x. Particular attention is paid to the role of short-range order (SRO). A physical interpretation based on atomic orbital interaction is proposed and examined by density-functional theory (DFT) calculations. Combining BVM with Monte-Carlo simulations and a DFT-based cluster expansion model, bond-length distributions and bond-angle variations are predicted. The correlation between bond valence and bond stiffness is also revealed. Lastly the concept of bond valence is extended into the modelling of an atomistic potential.
Polarity determination of polar and semipolar (112¯2) InN and GaN layers by valence band photoemission spectroscopy

NASA Astrophysics Data System (ADS)

Skuridina, D.; Dinh, D. V.; Lacroix, B.; Ruterana, P.; Hoffmann, M.; Sitar, Z.; Pristovsek, M.; Kneissl, M.; Vogt, P.

2013-11-01

We demonstrate that the polarity of polar (0001), (0001¯) and semipolar (112¯2) InN and GaN thin layers can be determined by valence band X-ray photoemission spectroscopy (XPS). The polarity of the layers has been confirmed by wet etching and convergent beam electron diffraction. Unlike these two techniques, XPS is a non-destructive method and unaffected by surface oxidation or roughness. Different intensities of the valence band states in spectra recorded by using AlKα X-ray radiation are observed for N-polar and group-III-polar layers. The highest intensity of the valence band state at ≈3.5 eV for InN and ≈5.2 eV for GaN correlates with the group-III polarity, while the highest intensity at ≈6.7 eV for InN and ≈9.5 eV for GaN correlates with the N-polarity. The difference between the peaks for the group-III- and N-polar orientations was found to be statistically significant at the 0.05 significance level. The polarity of semipolar (112¯2) InN and GaN layers can be determined by recording valence band photoelectrons emitted along the [000 ± 1] direction.
Human Amygdala Represents the Complete Spectrum of Subjective Valence

PubMed Central

Jin, Jingwen; Zelano, Christina; Gottfried, Jay A.

2015-01-01

Although the amygdala is a major locus for hedonic processing, how it encodes valence information is poorly understood. Given the hedonic potency of odor stimuli and the amygdala's anatomical proximity to the peripheral olfactory system, we combined high-resolution fMRI with pattern-based multivariate techniques to examine how valence information is encoded in the amygdala. Ten human subjects underwent fMRI scanning while smelling 9 odorants that systematically varied in perceived valence. Representational similarity analyses showed that amygdala codes the entire dimension of valence, ranging from pleasantness to unpleasantness. This unidimensional representation significantly correlated with self-reported valence ratings but not with intensity ratings. Furthermore, within-trial valence representations evolved over time, prioritizing earlier differentiation of unpleasant stimuli. Together, these findings underscore the idea that both spatial and temporal features uniquely encode pleasant and unpleasant odor valence in the amygdala. The availability of a unidimensional valence code in the amygdala, distributed in both space and time, would create greater flexibility in determining the pleasantness or unpleasantness of stimuli, providing a mechanism by which expectation, context, attention, and learning could influence affective boundaries for guiding behavior. SIGNIFICANCE STATEMENT Our findings elucidate the mechanisms of affective processing in the amygdala by demonstrating that this brain region represents the entire valence dimension from pleasant to unpleasant. An important implication of this unidimensional valence code is that pleasant and unpleasant valence cannot coexist in the amygdale because overlap of fMRI ensemble patterns for these two valence extremes obscures their unique content. This functional architecture, whereby subjective valence maps onto a pattern continuum between pleasant and unpleasant poles, offers a robust mechanism by which context, expectation, and experience could alter the set-point for valence-based behavior. Finally, identification of spatial and temporal differentiation of valence in amygdala may shed new insights into individual differences in emotional responding, with potential relevance for affective disorders. PMID:26558785
Theoretical study of LiK and LiK+ in adiabatic representation

NASA Astrophysics Data System (ADS)

Al-dossary, Omar M.; Khelifi, Neji

2014-01-01

The potential energy curves have been calculated for the electronic states of the molecule LiK within the range 3 to 300 a.u., of the internuclear distance R. Using an ab initio method, through a semiempirical spin-orbit pseudo-potential for the Li (1 s 2) and K (1 s 22 s 22 p 63 s 23 p 6) cores and core valence correlation correction added to the electrostatic Hamiltonian with Gaussian basis sets for both atoms. The core valence effects including core-polarization and core-valence correlation are taken into account by using an l-dependent core-polarization potential. The molecular orbitals have been derived from self-consistent field (SCF) calculation. The spectroscopic constants, dipole moments and vibrational levels of the lowest electronic states of the LiK molecule dissociating into K (4 s, 4 p, 5 s, 3 d, and 5 p) + Li (2 s, 2 p, 3 s, and 3 p) in 1, 3Σ, 1, 3Π, and 1, 3Δ symmetries. Adiabatic results are also reported for 2Σ, 2Π, and 2Δ electronic states of the molecular ion LiK+ dissociating into Li (2 s, 2 p, 3 s, and 3 p) + K+ and Li+ + K (4 s, 4 p, 5 s, 3 d, and 5 p). The comparison of the present results with those available in the literature shows a very good agreement in spectroscopic constants of some lowest states of the LiK and LiK+ molecules, especially with the available theoretical works. The existence of numerous avoided crossing between electronic states of 2Σ and 2Π symmetries is related to the charge transfer process between the two ionic systems Li+K and LiK+.
Multilevel analysis of facial expressions of emotion and script: self-report (arousal and valence) and psychophysiological correlates.

PubMed

Balconi, Michela; Vanutelli, Maria Elide; Finocchiaro, Roberta

2014-09-26

The paper explored emotion comprehension in children with regard to facial expression of emotion. The effect of valence and arousal evaluation, of context and of psychophysiological measures was monitored. Indeed subjective evaluation of valence (positive vs. negative) and arousal (high vs. low), and contextual (facial expression vs. facial expression and script) variables were supposed to modulate the psychophysiological responses. Self-report measures (in terms of correct recognition, arousal and valence attribution) and psychophysiological correlates (facial electromyography, EMG, skin conductance response, SCR, and heart rate, HR) were observed when children (N = 26; mean age = 8.75 y; range 6-11 y) looked at six facial expressions of emotions (happiness, anger, fear, sadness, surprise, and disgust) and six emotional scripts (contextualized facial expressions). The competencies about the recognition, the evaluation on valence and arousal was tested in concomitance with psychophysiological variations. Specifically, we tested for the congruence of these multiple measures. Log-linear analysis and repeated measure ANOVAs showed different representations across the subjects, as a function of emotion. Specifically, children' recognition and attribution were well developed for some emotions (such as anger, fear, surprise and happiness), whereas some other emotions (mainly disgust and sadness) were less clearly represented. SCR, HR and EMG measures were modulated by the evaluation based on valence and arousal, with increased psychophysiological values mainly in response to anger, fear and happiness. As shown by multiple regression analysis, a significant consonance was found between self-report measures and psychophysiological behavior, mainly for emotions rated as more arousing and negative in valence. The multilevel measures were discussed at light of dimensional attribution model.
Multilevel analysis of facial expressions of emotion and script: self-report (arousal and valence) and psychophysiological correlates

PubMed Central

2014-01-01

Background The paper explored emotion comprehension in children with regard to facial expression of emotion. The effect of valence and arousal evaluation, of context and of psychophysiological measures was monitored. Indeed subjective evaluation of valence (positive vs. negative) and arousal (high vs. low), and contextual (facial expression vs. facial expression and script) variables were supposed to modulate the psychophysiological responses. Methods Self-report measures (in terms of correct recognition, arousal and valence attribution) and psychophysiological correlates (facial electromyography, EMG, skin conductance response, SCR, and heart rate, HR) were observed when children (N = 26; mean age = 8.75 y; range 6-11 y) looked at six facial expressions of emotions (happiness, anger, fear, sadness, surprise, and disgust) and six emotional scripts (contextualized facial expressions). The competencies about the recognition, the evaluation on valence and arousal was tested in concomitance with psychophysiological variations. Specifically, we tested for the congruence of these multiple measures. Results Log-linear analysis and repeated measure ANOVAs showed different representations across the subjects, as a function of emotion. Specifically, children’ recognition and attribution were well developed for some emotions (such as anger, fear, surprise and happiness), whereas some other emotions (mainly disgust and sadness) were less clearly represented. SCR, HR and EMG measures were modulated by the evaluation based on valence and arousal, with increased psychophysiological values mainly in response to anger, fear and happiness. Conclusions As shown by multiple regression analysis, a significant consonance was found between self-report measures and psychophysiological behavior, mainly for emotions rated as more arousing and negative in valence. The multilevel measures were discussed at light of dimensional attribution model. PMID:25261242
Titanium, vanadium and chromium valences in silicates of ungrouped achondrite NWA 7325 and ureilite Y-791538 record highly-reduced origins

NASA Astrophysics Data System (ADS)

Sutton, S. R.; Goodrich, C. A.; Wirick, S.

2017-05-01

Titanium, Cr, and V valences were determined by applying micro-X-ray Absorption Near Edge Structure (micro-XANES) spectroscopy methods to individual grains of olivine and pyroxene in the ungrouped achondrite NWA 7325 and ureilite Y-791538, as well as to plagioclase in NWA 7325. The advantages of applying multiple, multivalent-element-based oxybarometers to individual grains are (1) the ability to cover the entire oxygen fugacity (fO2) range encountered in nature, and (2) the increased reliability from consistent results for semi-independent fO2 proxies. fO2 values were inferred from each mineral valence determination after correcting with available laboratory-experiment-derived, valence-specific partition coefficients to obtain melt valences and then calibrating with the fO2 values of the relevant equal species proportions points suggested for igneous (primarily basaltic) systems. The resulting olivine and pyroxene valences are highly reduced and similar in the two meteorites with substantial fractions of Cr2+, Ti3+ and V2+. The exception is Cr in NWA 7325 pyroxene which is much more oxidized than the Cr in its olivine. Chromium and Ti in plagioclase in NWA 7325 is relatively oxidized (V valence not determined). The anomalously oxidized Cr in NWA 7325 pyroxene may be due to a secondary reheating event that oxidized Cr in the pyroxene without similarly oxidizing Ti and V. Such a separation of the redox couples may be an effect of re-equilibration kinetics, where the valence of Cr would be more rapidly modified. These valences yielded similar mean fO2s for the two meteorites; IW-3.1 ± 0.2 for NWA 7325 and IW-2.8 ± 0.2 for Y-791538, consistent with an origin of NWA 7325 in either Mercury or an asteroid that experienced redox conditions similar to those on the ureilite parent body.

Titanium, vanadium and chromium valences in silicates of ungrouped achondrite NWA 7325 and ureilite Y-791538 record highly-reduced origins

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sutton, S. R.; Goodrich, C. A.; Wirick, S.

Titanium, Cr, and V valences were determined by applying micro-X-ray Absorption Near Edge Structure (micro-XANES) spectroscopy methods to individual grains of olivine and pyroxene in the ungrouped achondrite NWA 7325 and ureilite Y-791538, as well as to plagioclase in NWA 7325. The advantages of applying multiple, multivalent-element-based oxybarometers to individual grains are (1) the ability to cover the entire oxygen fugacity (fO2) range encountered in nature, and (2) the increased reliability from consistent results for semi-independent fO2 proxies. fO2 values were inferred from each mineral valence determination after correcting with available laboratory-experiment-derived, valence-specific partition coefficients to obtain melt valences andmore » then calibrating with the fO2 values of the relevant equal species proportions points suggested for igneous (primarily basaltic) systems. The resulting olivine and pyroxene valences are highly reduced and similar in the two meteorites with substantial fractions of Cr2+, Ti3+ and V2+. The exception is Cr in NWA 7325 pyroxene which is much more oxidized than the Cr in its olivine. Chromium and Ti in plagioclase in NWA 7325 is relatively oxidized (V valence not determined). The anomalously oxidized Cr in NWA 7325 pyroxene may be due to a secondary reheating event that oxidized Cr in the pyroxene without similarly oxidizing Ti and V. Such a separation of the redox couples may be an effect of re-equilibration kinetics, where the valence of Cr would be more rapidly modified. These valences yielded similar mean fO2s for the two meteorites; IW-3.1 ± 0.2 for NWA 7325 and IW-2.8 ± 0.2 for Y-791538, consistent with an origin of NWA 7325 in either Mercury or an asteroid that experienced redox conditions similar to those on the ureilite parent body.« less
Perceptual discrimination difficulty and familiarity in the Uncanny Valley: more like a "Happy Valley".

PubMed

Cheetham, Marcus; Suter, Pascal; Jancke, Lutz

2014-01-01

The Uncanny Valley Hypothesis (UVH) predicts that greater difficulty perceptually discriminating between categorically ambiguous human and humanlike characters (e.g., highly realistic robot) evokes negatively valenced (i.e., uncanny) affect. An ABX perceptual discrimination task and signal detection analysis was used to examine the profile of perceptual discrimination (PD) difficulty along the UVH' dimension of human likeness (DHL). This was represented using avatar-to-human morph continua. Rejecting the implicitly assumed profile of PD difficulty underlying the UVH' prediction, Experiment 1 showed that PD difficulty was reduced for categorically ambiguous faces but, notably, enhanced for human faces. Rejecting the UVH' predicted relationship between PD difficulty and negative affect (assessed in terms of the UVH' familiarity dimension), Experiment 2 demonstrated that greater PD difficulty correlates with more positively valenced affect. Critically, this effect was strongest for the ambiguous faces, suggesting a correlative relationship between PD difficulty and feelings of familiarity more consistent with the metaphor happy valley. This relationship is also consistent with a fluency amplification instead of the hitherto proposed hedonic fluency account of affect along the DHL. Experiment 3 found no evidence that the asymmetry in the profile of PD along the DHL is attributable to a differential processing bias (cf. other-race effect), i.e., processing avatars at a category level but human faces at an individual level. In conclusion, the present data for static faces show clear effects that, however, strongly challenge the UVH' implicitly assumed profile of PD difficulty along the DHL and the predicted relationship between this and feelings of familiarity.
Perceptual discrimination difficulty and familiarity in the Uncanny Valley: more like a “Happy Valley”

PubMed Central

Cheetham, Marcus; Suter, Pascal; Jancke, Lutz

2014-01-01

The Uncanny Valley Hypothesis (UVH) predicts that greater difficulty perceptually discriminating between categorically ambiguous human and humanlike characters (e.g., highly realistic robot) evokes negatively valenced (i.e., uncanny) affect. An ABX perceptual discrimination task and signal detection analysis was used to examine the profile of perceptual discrimination (PD) difficulty along the UVH' dimension of human likeness (DHL). This was represented using avatar-to-human morph continua. Rejecting the implicitly assumed profile of PD difficulty underlying the UVH' prediction, Experiment 1 showed that PD difficulty was reduced for categorically ambiguous faces but, notably, enhanced for human faces. Rejecting the UVH' predicted relationship between PD difficulty and negative affect (assessed in terms of the UVH' familiarity dimension), Experiment 2 demonstrated that greater PD difficulty correlates with more positively valenced affect. Critically, this effect was strongest for the ambiguous faces, suggesting a correlative relationship between PD difficulty and feelings of familiarity more consistent with the metaphor happy valley. This relationship is also consistent with a fluency amplification instead of the hitherto proposed hedonic fluency account of affect along the DHL. Experiment 3 found no evidence that the asymmetry in the profile of PD along the DHL is attributable to a differential processing bias (cf. other-race effect), i.e., processing avatars at a category level but human faces at an individual level. In conclusion, the present data for static faces show clear effects that, however, strongly challenge the UVH' implicitly assumed profile of PD difficulty along the DHL and the predicted relationship between this and feelings of familiarity. PMID:25477829
Full potential calculations on the electron bandstructures of Sphalerite, Pyrite and Chalcopyrite

NASA Astrophysics Data System (ADS)

Edelbro, R.; Sandström, Å.; Paul, J.

2003-02-01

The bulk electronic structures of Sphalerite, Pyrite and Chalcopyrite have been calculated within an ab initio, full potential, density functional approach. The exchange term was approximated with the Dirac exchange functional, the Vosko-Wilk-Nusair parameterization of the Cepler-Alder free electron gas was used for correlation and linear combinations of Gaussian type orbitals were used as basis functions. The Sphalerite (zinc blende) band gap was calculated to be direct with a width of 2.23 eV. The Sphalerite valence band was 5.2 eV wide and composed of a mixture of sulfur and zinc orbitals. The band below the valence band located around -6.2 eV was mainly composed of Zn 3d orbitals. The S 3s orbitals gave rise to a band located around -12.3 eV. Pyrite was calculated to be a semiconductor with an indirect band gap of 0.51 eV, and a direct gap of 0.55 eV. The valence band was 1.25 eV wide and mainly composed of non-bonding Fe 3d orbitals. The band below the valence band was 4.9 eV wide and composed of a mixture of sulfur and iron orbitals. Due to the short inter-atomic distance between the sulfur dumbbells, the S 3s orbitals in Pyrite were split into a bonding and an anti-bonding range. Chalcopyrite was predicted to be a conductor, with no band-crossings at the Fermi level. The bands at -13.2 eV originate from the sulfur 3s orbitals and were quite similar to the sulfur 3s bands in Sphalerite, though somewhat shifted to lower energy. The top of the valence band consisted of a mixture of orbitals from all the atoms. The lower part of the same band showed metal character. Computational modeling as a tool for illuminating the flotation and leaching processes of Pyrite and Chalcopyrite, in connection with surface science experiments, is discussed.
Functional Neuroimaging in Psychopathy.

PubMed

Del Casale, Antonio; Kotzalidis, Georgios D; Rapinesi, Chiara; Di Pietro, Simone; Alessi, Maria Chiara; Di Cesare, Gianluigi; Criscuolo, Silvia; De Rossi, Pietro; Tatarelli, Roberto; Girardi, Paolo; Ferracuti, Stefano

2015-01-01

Psychopathy is associated with cognitive and affective deficits causing disruptive, harmful and selfish behaviour. These have considerable societal costs due to recurrent crime and property damage. A better understanding of the neurobiological bases of psychopathy could improve therapeutic interventions, reducing the related social costs. To analyse the major functional neural correlates of psychopathy, we reviewed functional neuroimaging studies conducted on persons with this condition. We searched the PubMed database for papers dealing with functional neuroimaging and psychopathy, with a specific focus on how neural functional changes may correlate with task performances and human behaviour. Psychopathy-related behavioural disorders consistently correlated with dysfunctions in brain areas of the orbitofrontal-limbic (emotional processing and somatic reaction to emotions; behavioural planning and responsibility taking), anterior cingulate-orbitofrontal (correct assignment of emotional valence to social stimuli; violent/aggressive behaviour and challenging attitude) and prefrontal-temporal-limbic (emotional stimuli processing/response) networks. Dysfunctional areas more consistently included the inferior frontal, orbitofrontal, dorsolateral prefrontal, ventromedial prefrontal, temporal (mainly the superior temporal sulcus) and cingulated cortices, the insula, amygdala, ventral striatum and other basal ganglia. Emotional processing and learning, and several social and affective decision-making functions are impaired in psychopathy, which correlates with specific changes in neural functions. © 2015 S. Karger AG, Basel.
First Impressions of HIV Risk: It Takes Only Milliseconds to Scan a Stranger

PubMed Central

Renner, Britta; Schmälzle, Ralf; Schupp, Harald T.

2012-01-01

Research indicates that many people do not use condoms consistently but instead rely on intuition to identify sexual partners high at risk for HIV infection. The present studies examined neural correlates for first impressions of HIV risk and determined the association of perceived HIV risk with other trait characteristics. Participants were presented with 120 self-portraits retrieved from a popular online photo-sharing community (www.flickr.com). Factor analysis of various explicit ratings of trait characteristics yielded two orthogonal factors: (1) a ‘valence-approach’ factor encompassing perceived attractiveness, healthiness, valence, and approach tendencies, and (2) a ‘safeness’ factor, entailing judgments of HIV risk, trustworthiness, and responsibility. These findings suggest that HIV risk ratings systematically relate to cardinal features of a high-risk HIV stereotype. Furthermore, event-related brain potential recordings revealed neural correlates of first impressions about HIV risk. Target persons perceived as risky elicited a differential brain response in a time window from 220–340 ms and an increased late positive potential in a time window from 350–700 ms compared to those perceived as safe. These data suggest that impressions about HIV risk can be formed in a split second and despite a lack of information about the actual risk profile. Findings of neural correlates of risk impressions and their relationship to key features of the HIV risk stereotype are discussed in the context of the ‘risk as feelings’ theory. PMID:22291959
Lying about the valence of affective pictures: an fMRI study.

PubMed

Lee, Tatia M C; Lee, Tiffany M Y; Raine, Adrian; Chan, Chetwyn C H

2010-08-25

The neural correlates of lying about affective information were studied using a functional magnetic resonance imaging (fMRI) methodology. Specifically, 13 healthy right-handed Chinese men were instructed to lie about the valence, positive or negative, of pictures selected from the International Affective Picture System (IAPS) while their brain activity was scanned by a 3T Philip Achieva scanner. The key finding is that the neural activity associated with deception is valence-related. Comparing to telling the truth, deception about the valence of the affectively positive pictures was associated with activity in the inferior frontal, cingulate, inferior parietal, precuneus, and middle temporal regions. Lying about the valence of the affectively negative pictures, on the other hand, was associated with activity in the orbital and medial frontal regions. While a clear valence-related effect on deception was observed, common neural regions were also recruited for the process of deception about the valence of the affective pictures. These regions included the lateral prefrontal and inferior parietal regions. Activity in these regions has been widely reported in fMRI studies on deception using affectively-neutral stimuli. The findings of this study reveal the effect of valence on the neural activity associated with deception. Furthermore, the data also help to illustrate the complexity of the neural mechanisms underlying deception.
Human Amygdala Tracks a Feature-Based Valence Signal Embedded within the Facial Expression of Surprise.

PubMed

Kim, M Justin; Mattek, Alison M; Bennett, Randi H; Solomon, Kimberly M; Shin, Jin; Whalen, Paul J

2017-09-27

Human amygdala function has been traditionally associated with processing the affective valence (negative vs positive) of an emotionally charged event, especially those that signal fear or threat. However, this account of human amygdala function can be explained by alternative views, which posit that the amygdala might be tuned to either (1) general emotional arousal (activation vs deactivation) or (2) specific emotion categories (fear vs happy). Delineating the pure effects of valence independent of arousal or emotion category is a challenging task, given that these variables naturally covary under many circumstances. To circumvent this issue and test the sensitivity of the human amygdala to valence values specifically, we measured the dimension of valence within the single facial expression category of surprise. Given the inherent valence ambiguity of this category, we show that surprised expression exemplars are attributed valence and arousal values that are uniquely and naturally uncorrelated. We then present fMRI data from both sexes, showing that the amygdala tracks these consensus valence values. Finally, we provide evidence that these valence values are linked to specific visual features of the mouth region, isolating the signal by which the amygdala detects this valence information. SIGNIFICANCE STATEMENT There is an open question as to whether human amygdala function tracks the valence value of cues in the environment, as opposed to either a more general emotional arousal value or a more specific emotion category distinction. Here, we demonstrate the utility of surprised facial expressions because exemplars within this emotion category take on valence values spanning the dimension of bipolar valence (positive to negative) at a consistent level of emotional arousal. Functional neuroimaging data showed that amygdala responses tracked the valence of surprised facial expressions, unconfounded by arousal. Furthermore, a machine learning classifier identified particular visual features of the mouth region that predicted this valence effect, isolating the specific visual signal that might be driving this neural valence response. Copyright © 2017 the authors 0270-6474/17/379510-09$15.00/0.
The allocation of valenced concepts onto 3D space.

PubMed

Marmolejo-Ramos, Fernando; Tirado, Carlos; Arshamian, Edward; Vélez, Jorge Iván; Arshamian, Artin

2018-06-01

The valence-space metaphor research area investigates the metaphorical mapping of valenced concepts onto space. Research findings from this area indicate that positive, neutral, and negative concepts are associated with upward, midward, and downward locations, respectively, in the vertical plane. The same research area has also indicated that such concepts seem to have no preferential location on the horizontal plane. The approach-avoidance effect consists in decreasing the distance between positive stimuli and the body (i.e. approach) and increasing the distance between negative stimuli and the body (i.e. avoid). Thus, the valence-space metaphor accounts for the mapping of valenced concepts onto the vertical and horizontal planes, and the approach-avoidance effect accounts for the mapping of valenced concepts onto the "depth" plane. By using a cube conceived for the study of allocation of valenced concepts onto 3D space, we show in three studies that positive concepts are placed in upward locations and near the participants' body, negative concepts are placed in downward locations and far from the participants' body, and neutral concepts are placed in between these concepts in both planes.
Bond-valence methods for pKa prediction. II. Bond-valence, electrostatic, molecular geometry, and solvation effects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bickmore, Barry R.; Rosso, Kevin M.; Tadanier, Christopher J.

2006-08-15

In a previous contribution, we outlined a method for predicting (hydr)oxy-acid and oxide surface acidity constants based on three main factors: bond valence, Me?O bond ionicity, and molecular shape. Here electrostatics calculations and ab initio molecular dynamics simulations are used to qualitatively show that Me?O bond ionicity controls the extent to which the electrostatic work of proton removal departs from ideality, bond valence controls the extent of solvation of individual functional groups, and bond valence and molecular shape controls local dielectric response. These results are consistent with our model of acidity, but completely at odds with other methods of predictingmore » acidity constants for use in multisite complexation models. In particular, our ab initio molecular dynamics simulations of solvated monomers clearly indicate that hydrogen bonding between (hydr)oxo-groups and water molecules adjusts to obey the valence sum rule, rather than maintaining a fixed valence based on the coordination of the oxygen atom as predicted by the standard MUSIC model.« less
Coupled-cluster and explicitly correlated perturbation-theory calculations of the uracil anion.

PubMed

Bachorz, Rafał A; Klopper, Wim; Gutowski, Maciej

2007-02-28

A valence-type anion of the canonical tautomer of uracil has been characterized using explicitly correlated second-order Moller-Plesset perturbation theory (RI-MP2-R12) in conjunction with conventional coupled-cluster theory with single, double, and perturbative triple excitations. At this level of electron-correlation treatment and after inclusion of a zero-point vibrational energy correction, determined in the harmonic approximation at the RI-MP2 level of theory, the valence anion is adiabatically stable with respect to the neutral molecule by 40 meV. The anion is characterized by a vertical detachment energy of 0.60 eV. To obtain accurate estimates of the vertical and adiabatic electron binding energies, a scheme was applied in which electronic energy contributions from various levels of theory were added, each of them extrapolated to the corresponding basis-set limit. The MP2 basis-set limits were also evaluated using an explicitly correlated approach, and the results of these calculations are in agreement with the extrapolated values. A remarkable feature of the valence anionic state is that the adiabatic electron binding energy is positive but smaller than the adiabatic electron binding energy of the dipole-bound state.
A complete active space valence bond method with nonorthogonal orbitals

NASA Astrophysics Data System (ADS)

Hirao, Kimihiko; Nakano, Haruyuki; Nakayama, Kenichi

1997-12-01

A complete active space self-consistent field (SCF) wave function is transformed into a valence bond type representation built from nonorthogonal orbitals, each strongly localized on a single atom. Nonorthogonal complete active space SCF orbitals are constructed by Ruedenberg's projected localization procedure so that they have maximal overlaps with the corresponding minimum basis set of atomic orbitals of the free-atoms. The valence bond structures which are composed of such nonorthogonal quasiatomic orbitals constitute the wave function closest to the concept of the oldest and most simple valence bond method. The method is applied to benzene, butadiene, hydrogen, and methane molecules and compared to the previously proposed complete active space valence bond approach with orthogonal orbitals. The results demonstrate the validity of the method as a powerful tool for describing the electronic structure of various molecules.
First-principles study on half-metallic ferromagnetic properties of Zn1- x V x Se ternary alloys

NASA Astrophysics Data System (ADS)

Khatta, Swati; Tripathi, S. K.; Prakash, Satya

2017-09-01

The spin-polarised density functional theory along with self-consistent plane-wave pseudopotential is used to investigate the half-metallic ferromagnetic properties of ternary alloys Zn1- x V x Se. The generalized gradient approximation is used for exchange-correlation potential. The equilibrium lattice constants, bulk modulus, and its derivatives are calculated. The calculated spin-polarised energy-band structures reveal that these alloys are half-metallic for x = 0.375 and 0.50 and nearly half-metallic for other values of x. The estimated direct and indirect bandgaps may be useful for the magneto-optical absorption experiments. It is found that there is strong Zn 4s, Se 4p, and V 3d orbital hybridization in the conduction bands of both the spins, while Se 4p and V 3d orbital hybridization predominates in the valence bands of both the spins. The s, p-d, and p-d orbital hybridization reduces the local magnetic moment of V atoms and small local magnetic moments are produced on Zn and Se atoms which get coupled with V atoms in ferromagnetic and antiferromagnetic phases, respectively. The conduction and valence-band-edge splittings and exchange constants predict the ferromagnetism in these alloys. The conduction band-impurity (s and p-d) exchange interaction is more significant for ferromagnetism in these alloys than the valence band-impurity (p-d) exchange interaction.
Improving ethical knowledge and sensemaking from cases through elaborative interrogation and outcome valence.

PubMed

Johnson, James F; Bagdasarov, Zhanna; MacDougall, Alexandra E; Steele, Logan; Connelly, Shane; Devenport, Lynn D; Mumford, Michael D

2014-01-01

The case-based approach to learning is popular among many applied fields. However, results of case-based education vary widely on case content and case presentation. This study examined two aspects of case-based education-outcome valence and case elaboration methods-in a two-day case-based Responsible Conduct of Research (RCR) ethics education program. Results suggest that outcome information is an integral part of a quality case. Furthermore, valence consistent outcomes may have certain advantages over mixed valence outcome information. Finally, students enjoy and excel working with case material, and the use of elaborative interrogation techniques can significantly improve internally-focused ethical sensemaking strategies associated with personal biases, constraints, and emotions.
Magnetic properties and core electron binding energies of liquid water

NASA Astrophysics Data System (ADS)

Galamba, N.; Cabral, Benedito J. C.

2018-01-01

The magnetic properties and the core and inner valence electron binding energies of liquid water are investigated. The adopted methodology relies on the combination of molecular dynamics and electronic structure calculations. Born-Oppenheimer molecular dynamics with the Becke and Lee-Yang-Parr functionals for exchange and correlation, respectively, and includes an empirical correction (BLYP-D3) functional and classical molecular dynamics with the TIP4P/2005-F model were carried out. The Keal-Tozer functional was applied for predicting magnetic shielding and spin-spin coupling constants. Core and inner valence electron binding energies in liquid water were calculated with symmetry adapted cluster-configuration interaction. The relationship between the magnetic shielding constant σ(17O), the role played by the oxygen atom as a proton acceptor and donor, and the tetrahedral organisation of liquid water are investigated. The results indicate that the deshielding of the oxygen atom in water is very dependent on the order parameter (q) describing the tetrahedral organisation of the hydrogen bond network. The strong sensitivity of magnetic properties on changes of the electronic density in the nuclei environment is illustrated by a correlation between σ(17O) and the energy gap between the 1a1[O1s] (core) and the 2a1 (inner valence) orbitals of water. Although several studies discussed the eventual connection between magnetic properties and core electron binding energies, such a correlation could not be clearly established. Here, we demonstrate that for liquid water this correlation exists although involving the gap between electron binding energies of core and inner valence orbitals.
Naïve Definitions of Action and Inaction: The Continuum, Spread, and Valence of Behaviors

PubMed Central

McCulloch, Kathleen C.; Li, Hong; Hong, Sungjin; Albarracin, Dolores

2011-01-01

The cohesiveness of a society depends, in part, on how its individual members manage their daily activities with respect to the goals of that society. Hence, there should be a degree of social agreement on what constitutes action and what constitutes inaction. The present research investigated the structure of action and inaction definitions, the evaluation of action versus inaction, and individual differences in these evaluations. Action-inaction ratings of behaviors and states showed more social agreement at the ends of the inaction-action continuum than at the middle, suggesting a socially shared construal of this definition. Action-inaction ratings were also shown to correlate with the valence of the rated behaviors, such that the more active the behavior the more positive its valence. Lastly, individual differences in locomotion, need for closure, and Christian religious beliefs correlated positively with a preference for action. PMID:23487013
Positive valence music restores executive control over sustained attention

PubMed Central

Lewis, Bridget A.

2017-01-01

Music sometimes improves performance in sustained attention tasks. But the type of music employed in previous investigations has varied considerably, which can account for equivocal results. Progress has been hampered by lack of a systematic database of music varying in key characteristics like tempo and valence. The aims of this study were to establish a database of popular music varying along the dimensions of tempo and valence and to examine the impact of music varying along these dimensions on restoring attentional resources following performance of a sustained attention to response task (SART) vigil. Sixty-nine participants rated popular musical selections that varied in valence and tempo to establish a database of four musical types: fast tempo positive valence, fast tempo negative valence, slow tempo positive valence, and slow tempo negative valence. A second group of 89 participants performed two blocks of the SART task interspersed with either no break or a rest break consisting of 1 of the 4 types of music or silence. Presenting positive valence music (particularly of slow tempo) during an intermission between two successive blocks of the SART significantly decreased miss rates relative to negative valence music or silence. Results support an attentional restoration theory of the impact of music on sustained attention, rather than arousal theory and demonstrate a means of restoring sustained attention. Further, the results establish the validity of a music database that will facilitate further investigations of the impact of music on performance. PMID:29145395
Positive valence music restores executive control over sustained attention.

PubMed

Baldwin, Carryl L; Lewis, Bridget A

2017-01-01

Music sometimes improves performance in sustained attention tasks. But the type of music employed in previous investigations has varied considerably, which can account for equivocal results. Progress has been hampered by lack of a systematic database of music varying in key characteristics like tempo and valence. The aims of this study were to establish a database of popular music varying along the dimensions of tempo and valence and to examine the impact of music varying along these dimensions on restoring attentional resources following performance of a sustained attention to response task (SART) vigil. Sixty-nine participants rated popular musical selections that varied in valence and tempo to establish a database of four musical types: fast tempo positive valence, fast tempo negative valence, slow tempo positive valence, and slow tempo negative valence. A second group of 89 participants performed two blocks of the SART task interspersed with either no break or a rest break consisting of 1 of the 4 types of music or silence. Presenting positive valence music (particularly of slow tempo) during an intermission between two successive blocks of the SART significantly decreased miss rates relative to negative valence music or silence. Results support an attentional restoration theory of the impact of music on sustained attention, rather than arousal theory and demonstrate a means of restoring sustained attention. Further, the results establish the validity of a music database that will facilitate further investigations of the impact of music on performance.
How Do Thoughts, Emotions, and Decisions Align? A New Way to Examine Theory of Mind in Middle Childhood and Beyond

PubMed Central

Lagattuta, Kristin Hansen

2016-01-01

The current study examined 4- to 10-year-olds’ and adults’ (N = 280) tendency to connect people’s thoughts, emotions, and decisions into valence-matched mental state triads (thought valence = emotion valence = decision valence; such as, anticipate something bad + feel worried + avoid) and valence-matched mental state dyads (thought-emotion, thought-decision, and emotion-decision). Participants heard vignettes about focal characters who re-encountered individuals who had previously harmed them twice, helped them twice, or both harmed and helped them. Baseline trials involved no past experience. Children and adults predicted the focal characters’ thoughts (anticipate something good or bad), emotions (feel happy or worried), and decisions (go near or stay away). Results showed significant increases between 4 and 10 years in the formation of valence-matched mental state triads and dyads, with thoughts and emotions most often aligned by valence. We also documented age-related improvement in awareness that uncertain situations elicit less valence-consistent mental states than more certain situations, with females expecting weaker coherence among characters’ thoughts, emotions, and decisions than males. Controlling for age and sex, individuals with stronger executive function (working memory and inhibitory control) predicted more valence-aligned mental states. These findings add to the emerging literature on development and individual differences in children’s reasoning about mental states and emotions during middle childhood and beyond. PMID:27017060
Decreasing the Hydroxylation Affinity of La 1–x Sr x MnO 3 Perovskites To Promote Oxygen Reduction Electrocatalysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stoerzinger, Kelsey A.; Hong, Wesley T.; Wang, Xiao Renshaw

Understanding the interaction between oxides and water is critical to design many of their functionalities, including the electrocatalysis of molecular oxygen reduction. In this study, we probed the hydroxylation of model (001)-oriented La(1-x)SrxMnO3 (LSMO) perovskite surfaces, where the electronic structure and manganese valence was controlled by five substitution levels of lanthanum with strontium, using ambient pressure X-ray photoelectron spectroscopy in a humid environment. The degree of hydroxyl formation on the oxide surface correlated with the proximity of the valence band center relative to the Fermi level. LSMO perovskites with a valence band center closer to the Fermi level were moremore » reactive toward water, forming more hydroxyl species at a given relative humidity. More hydroxyl species correlate with greater electron-donating character to the surface free energy in wetting, and reduce the activity to catalyze oxygen reduction reaction (ORR) kinetics in basic solution. New strategies to design more active catalysts should include design of electronically conducting oxides with lower valence band centers relative to the Fermi level at ORR-relevant potentials.« less

Neural correlates of cross-modal affective priming by music in Williams syndrome.

PubMed

Lense, Miriam D; Gordon, Reyna L; Key, Alexandra P F; Dykens, Elisabeth M

2014-04-01

Emotional connection is the main reason people engage with music, and the emotional features of music can influence processing in other domains. Williams syndrome (WS) is a neurodevelopmental genetic disorder where musicality and sociability are prominent aspects of the phenotype. This study examined oscillatory brain activity during a musical affective priming paradigm. Participants with WS and age-matched typically developing controls heard brief emotional musical excerpts or emotionally neutral sounds and then reported the emotional valence (happy/sad) of subsequently presented faces. Participants with WS demonstrated greater evoked fronto-central alpha activity to the happy vs sad musical excerpts. The size of these alpha effects correlated with parent-reported emotional reactivity to music. Although participant groups did not differ in accuracy of identifying facial emotions, reaction time data revealed a music priming effect only in persons with WS, who responded faster when the face matched the emotional valence of the preceding musical excerpt vs when the valence differed. Matching emotional valence was also associated with greater evoked gamma activity thought to reflect cross-modal integration. This effect was not present in controls. The results suggest a specific connection between music and socioemotional processing and have implications for clinical and educational approaches for WS.
Two-nucleon emitters within a pseudostate method: The case of 6Be and 16Be

NASA Astrophysics Data System (ADS)

Casal, J.

2018-03-01

Background: Since the first experimental observation, two-nucleon radioactivity has gained renewed attention since the early 2000s. The 6Be system is the lightest two-proton ground-state emitter, while 16Be was recently proposed to be the first two-neutron ground-state emitter ever observed. A proper understanding of their properties and decay modes requires a reasonable description of the three-body continuum. Purpose: Study the ground-state properties of 6Be and 16Be within a general three-body model and investigate their nucleon-nucleon correlations in the continuum. Method: The pseudostate (PS) method in hyperspherical coordinates, using the analytical transformed harmonic oscillator (THO) basis for three-body systems, is used to construct the 6Be and 16Be ground-state wave functions. These resonances are approximated as a stable PS around the known two-nucleon separation energy. Effective core-N potentials, constrained by the available experimental information on the binary subsystems 5Li and 15Be, are employed in the calculations. Results: The ground state of 16Be is found to present a strong dineutron configuration, with the valence neutrons occupying mostly an l =2 state relative to the core. The results are consistent with previous R -matrix calculations for the actual continuum. The case of 6Be shows a clear symmetry with respect to its mirror partner, the two-neutron halo 6He: The diproton configuration is dominant, and the valence protons occupy an l =1 orbit. Conclusions: The PS method is found to be a suitable tool in describing the properties of unbound core+N +N ground states. For both 16Be and 6Be, the results are consistent with previous theoretical studies and confirm the dominant dinucleon configuration. This favors the picture of a correlated two-nucleon emission.
The electronic structure of vanadium monochloride cation (VCl+): Tackling the complexities of transition metal species

NASA Astrophysics Data System (ADS)

DeYonker, Nathan J.; Halfen, DeWayne T.; Allen, Wesley D.; Ziurys, Lucy M.

2014-11-01

Six electronic states (X 4Σ-, A 4Π, B 4Δ, 2Φ, 2Δ, 2Σ+) of the vanadium monochloride cation (VCl+) are described using large basis set coupled cluster theory. For the two lowest quartet states (X 4Σ- and A 4Π), a focal point analysis (FPA) approach was used that conjoined a correlation-consistent family of basis sets up to aug-cc-pwCV5Z-DK with high-order coupled cluster theory through pentuple (CCSDTQP) excitations. FPA adiabatic excitation energies (T0) and spectroscopic constants (re, r0, Be, B0, bar De, He, ωe, v0, αe, ωexe) were extrapolated to the valence complete basis set Douglas-Kroll (DK) aug-cc-pV∞Z-DK CCSDT level of theory, and additional treatments accounted for higher-order valence electron correlation, core correlation, and spin-orbit coupling. Due to the delicate interplay between dynamical and static electronic correlation, single reference coupled cluster theory is able to provide the correct ground electronic state (X 4Σ-), while multireference configuration interaction theory cannot. Perturbations from the first- and second-order spin orbit coupling of low-lying states with quartet spin multiplicity reveal an immensely complex rotational spectrum relative to the isovalent species VO, VS, and TiCl. Computational data on the doublet manifold suggest that the lowest-lying doublet state (2Γ) has a Te of ˜11 200 cm-1. Overall, this study shows that laboratory and theoretical rotational spectroscopists must work more closely in tandem to better understand the bonding and structure of molecules containing transition metals.
Affective Norms for Italian Words in Older Adults: Age Differences in Ratings of Valence, Arousal and Dominance

PubMed Central

Fairfield, Beth; Ambrosini, Ettore; Mammarella, Nicola; Montefinese, Maria

2017-01-01

In line with the dimensional theory of emotional space, we developed affective norms for words rated in terms of valence, arousal and dominance in a group of older adults to complete the adaptation of the Affective Norms for English Words (ANEW) for Italian and to aid research on aging. Here, as in the original Italian ANEW database, participants evaluated valence, arousal, and dominance by means of the Self-Assessment Manikin (SAM) in a paper-and-pencil procedure. We observed high split-half reliabilities within the older sample and high correlations with the affective ratings of previous research, especially for valence, suggesting that there is large agreement among older adults within and across-languages. More importantly, we found high correlations between younger and older adults, showing that our data are generalizable across different ages. However, despite this across-ages accord, we obtained age-related differences on three affective dimensions for a great number of words. In particular, older adults rated as more arousing and more unpleasant a number of words that younger adults rated as moderately unpleasant and arousing in our previous affective norms. Moreover, older participants rated negative stimuli as more arousing and positive stimuli as less arousing than younger participants, thus leading to a less-curved distribution of ratings in the valence by arousal space. We also found more extreme ratings for older adults for the relationship between dominance and arousal: older adults gave lower dominance and higher arousal ratings for words rated by younger adults with middle dominance and arousal values. Together, these results suggest that our affective norms are reliable and can be confidently used to select words matched for the affective dimensions of valence, arousal and dominance across younger and older participants for future research in aging. PMID:28046070
In search for an optimal methodology to calculate the valence electron affinities of temporary anions.

PubMed

Puiatti, Marcelo; Vera, D Mariano A; Pierini, Adriana B

2009-10-28

Recently, we have proposed an approach for finding the valence anion ground state, based on the stabilization exerted by a polar solvent; the methodology used standard DFT methods and relatively inexpensive basis sets and yielded correct electron affinity (EA) values by gradually decreasing the dielectric constant of the medium. In order to address the overall performance of the new methodology, to find the best conditions for stabilizing the valence state and to evaluate its scope and limitations, we gathered a pool of 60 molecules, 25 of them bearing the conventional valence state as the ground anion and 35 for which the lowest anion state found holds the extra electron in a diffuse orbital around the molecule (non valence state). The results obtained by testing this representative set suggest a very good performance for most species having an experimental EA less negative than -3.0 eV; the correlation at the B3LYP/6-311+G(2df,p) level being y = 1.01x + 0.06, with a correlation index of 0.985. As an alternative, the time dependent DFT (TD-DFT) approach was also tested with both B3LYP and PBE0 functionals. The methodology we proposed shows a comparable or better accuracy with respect to TD-DFT, although the TD-DFT approach with the PBE0 functional is suggested as a suitable estimate for species with the most negative EAs (ca.-2.5 to -3.5 eV), for which stabilization strategies can hardly reach the valence state. As an application, a pool of 8 compounds of key biological interest with EAs which remain unknown or unclear were predicted using the new methodology.
The iconography of mourning and its neural correlates: a functional neuroimaging study.

PubMed

Labek, Karin; Berger, Samantha; Buchheim, Anna; Bosch, Julia; Spohrs, Jennifer; Dommes, Lisa; Beschoner, Petra; Stingl, Julia C; Viviani, Roberto

2017-08-01

The present functional neuroimaging study focuses on the iconography of mourning. A culture-specific pattern of body postures of mourning individuals, mostly suggesting withdrawal, emerged from a survey of visual material. When used in different combinations in stylized drawings in our neuroimaging study, this material activated cortical areas commonly seen in studies of social cognition (temporo-parietal junction, superior temporal gyrus, and inferior temporal lobe), empathy for pain (somatosensory cortex), and loss (precuneus, middle/posterior cingular gyrus). This pattern of activation developed over time. While in the early phases of exposure lower association areas, such as the extrastriate body area, were active, in the late phases activation in parietal and temporal association areas and the prefrontal cortex was more prominent. These findings are consistent with the conventional and contextual character of iconographic material, and further differentiate it from emotionally negatively valenced and high-arousing stimuli. In future studies, this neuroimaging assay may be useful in characterizing interpretive appraisal of material of negative emotional valence. © The Author (2017). Published by Oxford University Press.
Introducing Students to Inner Sphere Electron Transfer Concepts through Electrochemistry Studies in Diferrocene Mixed-Valence Systems

ERIC Educational Resources Information Center

Ventura, Karen; Smith, Mark B.; Prat, Jacob R.; Echegoyen, Lourdes E.; Villagran´, Dino

2017-01-01

We have designed a 4 h physical chemistry laboratory to introduce upper division students to electrochemistry concepts, including mixed valency and electron transfer (ET), using cyclic and differential pulse voltammetries. In this laboratory practice, students use a ferrocene dimer consisting of two ferrocene centers covalently bonded through a…
A minimalistic approach to static and dynamic electron correlations: Amending generalized valence bond method with extended random phase approximation correlation correction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chatterjee, Koushik; Jawulski, Konrad; Pastorczak, Ewa

A perfect-pairing generalized valence bond (GVB) approximation is known to be one of the simplest approximations, which allows one to capture the essence of static correlation in molecular systems. In spite of its attractive feature of being relatively computationally efficient, this approximation misses a large portion of dynamic correlation and does not offer sufficient accuracy to be generally useful for studying electronic structure of molecules. We propose to correct the GVB model and alleviate some of its deficiencies by amending it with the correlation energy correction derived from the recently formulated extended random phase approximation (ERPA). On the examples ofmore » systems of diverse electronic structures, we show that the resulting ERPA-GVB method greatly improves upon the GVB model. ERPA-GVB recovers most of the electron correlation and it yields energy barrier heights of excellent accuracy. Thanks to a balanced treatment of static and dynamic correlation, ERPA-GVB stays reliable when one moves from systems dominated by dynamic electron correlation to those for which the static correlation comes into play.« less
How do thoughts, emotions, and decisions align? A new way to examine theory of mind during middle childhood and beyond.

PubMed

Lagattuta, Kristin Hansen; Elrod, Noel M; Kramer, Hannah J

2016-09-01

The current study examined 4- to 10-year-olds' and adults' (N=280) tendency to connect people's thoughts, emotions, and decisions into valence-matched mental state triads (thought valence=emotion valence=decision valence; e.g., anticipate something bad+feel worried+avoid) and valence-matched mental state dyads (thought-emotion, thought-decision, and emotion-decision). Participants heard vignettes about focal characters who re-encountered individuals who had previously harmed them twice, helped them twice, or both harmed and helped them. Baseline trials involved no past experience. Children and adults predicted the focal characters' thoughts (anticipate something good or bad), emotions (feel happy or worried), and decisions (go near or stay away). Results showed significant increases between 4 and 10years of age in the formation of valence-matched mental state triads and dyads, with thoughts and emotions most often aligned by valence. We also documented age-related improvement in awareness that uncertain situations elicit less valence-consistent mental states than more certain situations, with females expecting weaker coherence among characters' thoughts, emotions, and decisions than males. Controlling for age and sex, individuals with stronger executive function (working memory and inhibitory control) predicted more valence-aligned mental states. These findings add to the emerging literature on development and individual differences in children's reasoning about mental states and emotions during middle childhood and beyond. Copyright © 2016 Elsevier Inc. All rights reserved.
Discrete emotions predict changes in cognition, judgment, experience, behavior, and physiology: a meta-analysis of experimental emotion elicitations.

PubMed

Lench, Heather C; Flores, Sarah A; Bench, Shane W

2011-09-01

Our purpose in the present meta-analysis was to examine the extent to which discrete emotions elicit changes in cognition, judgment, experience, behavior, and physiology; whether these changes are correlated as would be expected if emotions organize responses across these systems; and which factors moderate the magnitude of these effects. Studies (687; 4,946 effects, 49,473 participants) were included that elicited the discrete emotions of happiness, sadness, anger, and anxiety as independent variables with adults. Consistent with discrete emotion theory, there were (a) moderate differences among discrete emotions; (b) differences among discrete negative emotions; and (c) correlated changes in behavior, experience, and physiology (cognition and judgment were mostly not correlated with other changes). Valence, valence-arousal, and approach-avoidance models of emotion were not as clearly supported. There was evidence that these factors are likely important components of emotion but that they could not fully account for the pattern of results. Most emotion elicitations were effective, although the efficacy varied with the emotions being compared. Picture presentations were overall the most effective elicitor of discrete emotions. Stronger effects of emotion elicitations were associated with happiness versus negative emotions, self-reported experience, a greater proportion of women (for elicitations of happiness and sadness), omission of a cover story, and participants alone versus in groups. Conclusions are limited by the inclusion of only some discrete emotions, exclusion of studies that did not elicit discrete emotions, few available effect sizes for some contrasts and moderators, and the methodological rigor of included studies. (PsycINFO Database Record (c) 2011 APA, all rights reserved).
Representational similarity of social and valence information in the medial pFC.

PubMed

Chavez, Robert S; Heatherton, Todd F

2015-01-01

The human brain is remarkably adept at integrating complex information to form unified psychological representations of agents, objects, and events in the environment. Two domains in which this ability is particularly salient are the processing of social and valence information and are supported by common cortical areas in the medial pFC (MPFC). Because social information is often embedded within valenced emotional contexts, it is possible that activation patterns within the MPFC may represent both of these types of cognitive processes when presented simultaneously. The current study tested this possibility by employing a large-scale automated meta-analysis tool, together with multivoxel pattern analysis to investigate the representational similarity of social and valence information in the MPFC during fMRI. Using a representational similarity analysis, we found a high degree of representational similarity both within social dimensions and within valence dimensions, but not across them (e.g., positive social information was highly dissimilar to negative nonsocial information), in a ventral portion of the MPFC. These results were significantly correlated with a behaviorally measured similarity structure of the same stimuli, suggesting that a psychologically meaningful representation of social and valence information is reflected by multivoxel activation patterns in the ventral MPFC.
[Emotional valence of words in schizophrenia].

PubMed

Jalenques, I; Enjolras, J; Izaute, M

2013-06-01

Emotion recognition is a domain in which deﬁcits have been reported in schizophrenia. A number of emotion classiﬁcation studies have indicated that emotion processing deﬁcits in schizophrenia are more pronounced for negative affects. Given the difﬁculty of developing material suitable for the study of these emotional deﬁcits, it would be interesting to examine whether patients suffering from schizophrenia are responsive to positively and negatively charged emotion-related words that could be used within the context of remediation strategies. The emotional perception of words was examined in a clinical experiment involving schizophrenia patients. This emotional perception was expressed by the patients in terms of the valence associated with the words. In the present study, we investigated whether schizophrenia patients would assign the same negative and positive valences to words as healthy individuals. Twenty volunteer, clinically stable, outpatients from the Psychiatric Service of the University Hospital of Clermont-Ferrand were recruited. Diagnoses were based on DSM-IV criteria. Global psychiatric symptoms were assessed using the Positive and Negative Symptoms Scale (PANSS). The patients had to evaluate the emotional valence of a set of 300 words on a 5-point scale ranging from "very unpleasant" to "very pleasant". . The collected results were compared with those obtained by Bonin et al. (2003) [13] from 97 University students. Correlational analyses of the two studies revealed that the emotional valences were highly correlated, i.e. the schizophrenia patients estimated very similar emotional valences. More precisely, it was possible to examine three separate sets of 100 words each (positive words, neutral words and negative words). The positive words that were evaluated were the more positive words from the norms collected by Bonin et al. (2003) [13], and the negative words were the more negative examples taken from these norms. The neutral words reflected the more neutral emotional valences collected. The results suggested that the emotional valences for the negative words were significantly greater in the patients than is observed in the collected norms (P<0.001). Moreover, the emotional valence associated with positive words was significantly lower in the patients than in the collected norms (P<0.001). Nevertheless, only 16 words differed significantly in terms of evaluated emotional valence between patients and young adults. Despite their overall emotional impairments, the patients with schizophrenia had a very similar perception of word valence as controls. This result suggests that the emotional perception of most emotional words is preserved. This research provides data important to consider during rehabilitation. Moreover, this study will make it possible to select stimuli for use in future studies of emotion in patients. Copyright © 2012. Published by Elsevier Masson SAS.
Multireference second order perturbation theory with a simplified treatment of dynamical correlation.

PubMed

Xu, Enhua; Zhao, Dongbo; Li, Shuhua

2015-10-13

A multireference second order perturbation theory based on a complete active space configuration interaction (CASCI) function or density matrix renormalized group (DMRG) function has been proposed. This method may be considered as an approximation to the CAS/A approach with the same reference, in which the dynamical correlation is simplified with blocked correlated second order perturbation theory based on the generalized valence bond (GVB) reference (GVB-BCPT2). This method, denoted as CASCI-BCPT2/GVB or DMRG-BCPT2/GVB, is size consistent and has a similar computational cost as the conventional second order perturbation theory (MP2). We have applied it to investigate a number of problems of chemical interest. These problems include bond-breaking potential energy surfaces in four molecules, the spectroscopic constants of six diatomic molecules, the reaction barrier for the automerization of cyclobutadiene, and the energy difference between the monocyclic and bicyclic forms of 2,6-pyridyne. Our test applications demonstrate that CASCI-BCPT2/GVB can provide comparable results with CASPT2 (second order perturbation theory based on the complete active space self-consistent-field wave function) for systems under study. Furthermore, the DMRG-BCPT2/GVB method is applicable to treat strongly correlated systems with large active spaces, which are beyond the capability of CASPT2.
Valence and magnitude ambiguity in feedback processing.

PubMed

Gu, Ruolei; Feng, Xue; Broster, Lucas S; Yuan, Lu; Xu, Pengfei; Luo, Yue-Jia

2017-05-01

Outcome feedback which indicates behavioral consequences are crucial for reinforcement learning and environmental adaptation. Nevertheless, outcome information in daily life is often totally or partially ambiguous. Studying how people interpret this kind of information would provide important knowledge about the human evaluative system. This study concentrates on the neural processing of partially ambiguous feedback, that is, either its valence or magnitude is unknown to participants. To address this topic, we sequentially presented valence and magnitude information; electroencephalography (EEG) response to each kind of presentation was recorded and analyzed. The event-related potential components feedback-related negativity (FRN) and P3 were used as indices of neural activity. Consistent with previous literature, the FRN elicited by ambiguous valence was not significantly different from that elicited by negative valence. On the other hand, the FRN elicited by ambiguous magnitude was larger than both the large and small magnitude, indicating the motivation to seek unambiguous magnitude information. The P3 elicited by ambiguous valence and ambiguous magnitude was not significantly different from that elicited by negative valence and small magnitude, respectively, indicating the emotional significance of feedback ambiguity. Finally, the aforementioned effects also manifested in the stage of information integration. These findings indicate both similarities and discrepancies between the processing of valence ambiguity and that of magnitude ambiguity, which may help understand the mechanisms of ambiguous information processing.
Social projection increases for positive targets: ascertaining the effect and exploring its antecedents.

PubMed

Machunsky, Maya; Toma, Claudia; Yzerbyt, Vincent; Corneille, Olivier

2014-10-01

Social projection denotes the attribution of characteristics of the self to others and, therefore, increases perceived self-other similarity. The present research tests the assumption that positive but not negative targets elicit social projection. Earlier research has attributed an effect of target valence to mere consistency principles of judgment and has, thus, questioned projection processes to be the origin of self-other similarity. Building on more recent evidence, we suggest that target valence influences self-other similarity above and beyond a consistent response behavior. The results of three experiments in which target valence was manipulated through evaluative conditioning and by smiling versus neutral facial expression support our hypothesis. We discuss how cognitive versus motivated processes can account for these findings and suggest a new conceptualization of social projection whereby projection is a means to regulate social distance. © 2014 by the Society for Personality and Social Psychology, Inc.
Excitations of one-valence-proton, one-valence-neutron nucleus {sup 210}Bi from cold-neutron capture

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cieplicka-Oryńczak, N.; Institute of Nuclear Physics, Polish Academy of Sciences, PL-31342 Kraków; Fornal, B.

2015-10-15

The low-spin structure of one-proton, one-neutron {sup 210}Bi nucleus was investigated in cold-neutron capture reaction on {sup 209}Bi. The γ-coincidence measurements were performed with use of EXILL array consisted of 16 HPGe detectors. The experimental results were compared to shell-model calculations involving valence particles excitations. The {sup 210}Bi nucleus offers the potential to test the effective proton-neutron interactions because most of the states should arise from the proton-neutron excitations. Additionally, it was discovered that a few states should come from the couplings of valence particles to the 3{sup −} octupole vibration in {sup 208}Pb which provides also the possibility ofmore » testing the calculations involving the core excitations.« less
Bulk and surface electronic structures of MgO

NASA Astrophysics Data System (ADS)

Schönberger, U.; Aryasetiawan, F.

1995-09-01

The bulk electronic structure of MgO is calculated from first principles including correlation effects within the GW approximation. The band gap, the position of the 2s O band, and the valence band width are in good agreement with experiment. From the quasiparticle band structure, optical transitions corresponding to the main optical absorption peaks are identified. The energy-loss spectrum is also calculated and compared with experiment. The surface electronic structure of MgO(100) is calculated self-consistently within the local-density approximation. It is found that states observed in a recent photoemission experiment outside the bulk allowed states are close to surface states.
Assessing the Evaluative Content of Personality Questionnaires Using Bifactor Models.

PubMed

Biderman, Michael D; McAbee, Samuel T; Job Chen, Zhuo; Hendy, Nhung T

2018-01-01

Exploratory bifactor models with keying factors were applied to item response data for the NEO-FFI-3 and HEXACO-PI-R questionnaires. Loadings on a general factor and positive and negative keying factors correlated with independent estimates of item valence, suggesting that item valence influences responses to these questionnaires. Correlations between personality domain scores and measures of self-esteem, depression, and positive and negative affect were all reduced significantly when the influence of evaluative content represented by the general and keying factors was removed. Findings support the need to model personality inventories in ways that capture reactions to evaluative item content.
Mössbauer study of the effect of pH on Fe valence in iron-polygalacturonate as a medicine for human anaemia

NASA Astrophysics Data System (ADS)

Kuzmann, E.; Garg, V. K.; de Oliveira, A. C.; Klencsár, Z.; Szentmihályi, K.; Fodor, J.; May, Z.; Homonnay, Z.

2015-02-01

Iron-polygalacturonate complexes have been synthesized from polygalacturonic acid by applying a novel preparation method in order to develop medicine suitable for the effective iron supplementation of the human body in the case of anemia. Since the iron uptake depends on the oxidation state of iron, 57Fe Mössbauer spectroscopy was used to study the occurrence of different valence states in the iron-polygalacturonate complexes prepared under different circumstances. The Mössbauer-spectra indicated the presence of iron both in FeII and FeIII states in the investigated iron-polygalacturonate compounds, the occurrence of which varied with the preparation parameters. A correlation of the relative occurrence of iron valence states with the pH has been found. The relative occurrence of FeIII was found to increase with increasing pH. The knowledge of this correlation can help find optimum preparation conditions of iron-polygalacturonates to cure human anemia.
Neural correlates of emotional recognition memory in schizophrenia: effects of valence and arousal.

PubMed

Lakis, Nadia; Jiménez, José A; Mancini-Marïe, Adham; Stip, Emmanuel; Lavoie, Marc E; Mendrek, Adrianna

2011-12-30

Schizophrenia patients are often impaired in their memory for emotional events compared with healthy subjects. Investigations of the neural correlates of emotional memory in schizophrenia patients are scarce in the literature. The present study aimed to compare cerebral activations in schizophrenia patients and healthy controls during memory retrieval of emotional images that varied in both valence and arousal. In a study with functional magnetic resonance imaging, 37 schizophrenia patients were compared with 37 healthy participants while performing a yes/no recognition paradigm with positive, negative (differing in arousal intensity) and neutral images. Schizophrenia patients performed worse than healthy controls in all experimental conditions. They showed less cerebral activation in limbic and prefrontal regions than controls during retrieval of negatively valenced stimuli, but had a similar pattern of brain activation compared with controls during retrieval of positively valenced stimuli (particularly in the high arousal condition) in the cerebellum, temporal lobe and prefrontal cortex. Both groups demonstrated increased brain activations in the high relative to low arousing conditions. Our results suggest atypical brain function during retrieval of negative pictures, but intact functional circuitry of positive affect during episodic memory retrieval in schizophrenia patients. The arousal data revealed that schizophrenia patients closely resemble the control group at both the behavioral and neurofunctional level. 2011 Elsevier Ireland Ltd. All rights reserved.

Neural correlates of cross-modal affective priming by music in Williams syndrome

PubMed Central

Lense, Miriam D.; Gordon, Reyna L.; Key, Alexandra P. F.; Dykens, Elisabeth M.

2014-01-01

Emotional connection is the main reason people engage with music, and the emotional features of music can influence processing in other domains. Williams syndrome (WS) is a neurodevelopmental genetic disorder where musicality and sociability are prominent aspects of the phenotype. This study examined oscillatory brain activity during a musical affective priming paradigm. Participants with WS and age-matched typically developing controls heard brief emotional musical excerpts or emotionally neutral sounds and then reported the emotional valence (happy/sad) of subsequently presented faces. Participants with WS demonstrated greater evoked fronto-central alpha activity to the happy vs sad musical excerpts. The size of these alpha effects correlated with parent-reported emotional reactivity to music. Although participant groups did not differ in accuracy of identifying facial emotions, reaction time data revealed a music priming effect only in persons with WS, who responded faster when the face matched the emotional valence of the preceding musical excerpt vs when the valence differed. Matching emotional valence was also associated with greater evoked gamma activity thought to reflect cross-modal integration. This effect was not present in controls. The results suggest a specific connection between music and socioemotional processing and have implications for clinical and educational approaches for WS. PMID:23386738
DOE Office of Scientific and Technical Information (OSTI.GOV)

Suhara, Tadahiro; Kanada-En'yo, Yoshiko

We investigate the linear-chain structures in highly excited states of {sup 14}C using a generalized molecular-orbital model, by which we incorporate an asymmetric configuration of three {alpha} clusters in the linear-chain states. By applying this model to the {sup 14}C system, we study the {sup 10}Be+{alpha} correlation in the linear-chain state of {sup 14}C. To clarify the origin of the {sup 10}Be+{alpha} correlation in the {sup 14}C linear-chain state, we analyze linear 3 {alpha} and 3{alpha} + n systems in a similar way. We find that a linear 3{alpha} system prefers the asymmetric 2{alpha} + {alpha} configuration, whose origin ismore » the many-body correlation incorporated by the parity projection. This configuration causes an asymmetric mean field for two valence neutrons, which induces the concentration of valence neutron wave functions around the correlating 2{alpha}. A linear-chain structure of {sup 16}C is also discussed.« less
Pupillary responses during lexical decisions vary with word frequency but not emotional valence.

PubMed

Kuchinke, Lars; Võ, Melissa L-H; Hofmann, Markus; Jacobs, Arthur M

2007-08-01

Pupillary responses were examined during a lexical decision task (LDT). Word frequency (high and low frequency words) and emotional valence (positive, neutral and negative words) were varied as experimental factors incidental to the subjects. Both variables significantly affected lexical decision performance and an interaction effect was observed. The behavioral results suggest that manipulating word frequency may partly account for the heterogeneous literature findings regarding emotional valence effects in the LDT. In addition, a difference between high and low frequency words was observed in the pupil data as reflected by higher peak pupil dilations for low frequency words, whereas pupillary responses to emotionally valenced words did not differ. This result was further supported by means of a principal component analysis on the pupil data, in which a late component was shown only to be affected by word frequency. Consistent with previous findings, word frequency was found to affect the resource allocation towards processing of the letter string, while emotionally valenced words tend to facilitate processing.
Functions of personal and vicarious life stories: identity and empathy.

PubMed

Lind, Majse; Thomsen, Dorthe Kirkegaard

2018-05-01

The present study investigates functions of personal and vicarious life stories focusing on identity and empathy. Two-hundred-and-forty Danish high school students completed two life story questionnaires: one for their personal life story and one for a close other's life story. In both questionnaires, they identified up to 10 chapters and self-rated the chapters on valence and valence of causal connections. In addition, they completed measures of identity disturbance and empathy. More positive personal life stories were related to lower identity disturbance and higher empathy. Vicarious life stories showed a similar pattern with respect to identity but surprisingly were unrelated to empathy. In addition, we found positive correlations between personal and vicarious life stories for number of chapters, chapter valence, and valence of causal connections. The study indicates that both personal and vicarious life stories may contribute to identity.
Flavor symmetry breaking in lattice QCD with a mixed action

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baer, Oliver; Golterman, Maarten; Shamir, Yigal

2011-03-01

We study the phase structure of mixed-action QCD with two Wilson sea quarks and any number of chiral valence quarks (and ghosts), starting from the chiral Lagrangian. A priori the effective theory allows for a rich phase structure, including a phase with a condensate made of sea and valence quarks. In such a phase, mass eigenstates would become admixtures of sea and valence fields, and pure-sea correlation functions would depend on the parameters of the valence sector, in contradiction with the actual setup of mixed-action simulations. Using that the spectrum of the chiral Dirac operator has a gap for nonzeromore » quark mass we prove that spontaneous symmetry breaking of the flavor symmetries can only occur within the sea sector. This rules out a mixed condensate and implies restrictions on the low-energy constants of the effective theory.« less
Phase quantification by X-ray photoemission valence band analysis applied to mixed phase TiO2 powders

NASA Astrophysics Data System (ADS)

Breeson, Andrew C.; Sankar, Gopinathan; Goh, Gregory K. L.; Palgrave, Robert G.

2017-11-01

A method of quantitative phase analysis using valence band X-ray photoelectron spectra is presented and applied to the analysis of TiO2 anatase-rutile mixtures. The valence band spectra of pure TiO2 polymorphs were measured, and these spectral shapes used to fit valence band spectra from mixed phase samples. Given the surface sensitive nature of the technique, this yields a surface phase fraction. Mixed phase samples were prepared from high and low surface area anatase and rutile powders. In the samples studied here, the surface phase fraction of anatase was found to be linearly correlated with photocatalytic activity of the mixed phase samples, even for samples with very different anatase and rutile surface areas. We apply this method to determine the surface phase fraction of P25 powder. This method may be applied to other systems where a surface phase fraction is an important characteristic.
Emotions promote social interaction by synchronizing brain activity across individuals

PubMed Central

Nummenmaa, Lauri; Glerean, Enrico; Viinikainen, Mikko; Jääskeläinen, Iiro P.; Hari, Riitta; Sams, Mikko

2012-01-01

Sharing others’ emotional states may facilitate understanding their intentions and actions. Here we show that networks of brain areas “tick together” in participants who are viewing similar emotional events in a movie. Participants’ brain activity was measured with functional MRI while they watched movies depicting unpleasant, neutral, and pleasant emotions. After scanning, participants watched the movies again and continuously rated their experience of pleasantness–unpleasantness (i.e., valence) and of arousal–calmness. Pearson’s correlation coefficient was used to derive multisubject voxelwise similarity measures [intersubject correlations (ISCs)] of functional MRI data. Valence and arousal time series were used to predict the moment-to-moment ISCs computed using a 17-s moving average. During movie viewing, participants' brain activity was synchronized in lower- and higher-order sensory areas and in corticolimbic emotion circuits. Negative valence was associated with increased ISC in the emotion-processing network (thalamus, ventral striatum, insula) and in the default-mode network (precuneus, temporoparietal junction, medial prefrontal cortex, posterior superior temporal sulcus). High arousal was associated with increased ISC in the somatosensory cortices and visual and dorsal attention networks comprising the visual cortex, bilateral intraparietal sulci, and frontal eye fields. Seed-voxel–based correlation analysis confirmed that these sets of regions constitute dissociable, functional networks. We propose that negative valence synchronizes individuals’ brain areas supporting emotional sensations and understanding of another’s actions, whereas high arousal directs individuals’ attention to similar features of the environment. By enhancing the synchrony of brain activity across individuals, emotions may promote social interaction and facilitate interpersonal understanding. PMID:22623534
The Relation Between Valence and Arousal in Subjective Experience Varies With Personality and Culture.

PubMed

Kuppens, Peter; Tuerlinckx, Francis; Yik, Michelle; Koval, Peter; Coosemans, Joachim; Zeng, Kevin J; Russell, James A

2017-08-01

While in general arousal increases with positive or negative valence (a so-called V-shaped relation), there are large differences among individuals in how these two fundamental dimensions of affect are related in people's experience. In two studies, we examined two possible sources of this variation: personality and culture. In Study 1, participants (Belgian university students) recalled a recent event that was characterized by high or low valence or arousal and reported on their feelings and their personality in terms of the Five-Factor Model. In Study 2, participants from Canada, China/Hong Kong, Japan, Korea, and Spain reported on their feelings in a thin slice of time and on their personality. In Study 1, we replicated the V-shape as characterizing the relation between valence and arousal, and identified personality correlates of experiencing particular valence-arousal combinations. In Study 2, we documented how the V-shaped relation varied as a function of Western versus Eastern cultural background and personality. The results showed that the steepness of the V-shaped relation between valence and arousal increases with Extraversion within cultures, and with a West-East distinction between cultures. Implications for the personality-emotion link and research on cultural differences in affect are discussed. © 2016 Wiley Periodicals, Inc.
Determining the Oxygen Fugacity of Lunar Pyroclastic Glasses Using Vanadium Valence - An Update

NASA Technical Reports Server (NTRS)

Karner, J. M.; Sutton, S. R.; Papike, J. J.; Shearer, C. K.; Jones, J. H.; Newville, M.

2004-01-01

We have been developing an oxygen barometer based on the valence state of V (V(2+), V(3+), V(4+), and V(5+)) in solar system basaltic glasses. The V valence is determined by synchrotron micro x-ray absorption near edge structure (XANES), which uses x-ray absorption associated with core-electronic transitions (absorption edges) to reveal a pre-edge peak whose intensity is directly proportional to the valence state of an element. XANES has advantages over other techniques that determine elemental valence because measurements can be made non-destructively in air and in situ on conventional thin sections at a micrometer spatial resolution with elemental sensitivities of approx. 100 ppm. Recent results show that fO2 values derived from the V valence technique are consistent with fO2 estimates determined by other techniques for materials that crystallized above the IW buffer. The fO2's determined by V valence (IW-3.8 to IW-2) for the lunar pyroclastic glasses, however, are on the order of 1 to 2.8 log units below previous estimates. Furthermore, the calculated fO2's decrease with increasing TiO2 contents from the A17 VLT to the A17 Orange glasses. In order to investigate these results further, we have synthesized lunar green and orange glasses and examined them by XANES.
Localized-itinerant dichotomy and unconventional magnetism in SrRu2O6

DOE Office of Scientific and Technical Information (OSTI.GOV)

Okamoto, Satoshi; Ochi, Masayuki; Arita, Ryotaro

Electron correlations tend to generate local magnetic moments that usually order if the lattices are not too frustrated. The hexagonal compound SrRumore » $$_2$$O$$_6$$ has a relatively high N{\\'e}el temperature but small local moments, which seem to be at odds with the nominal valence of Ru$$^{5+}$$ in the $$t_{2g}^3$$ configuration. Here, we investigate the electronic and magnetic properties of SrRu$$_2$$O$$_6$$ using density functional theory (DFT) combined with dynamical mean field theory (DMFT). We find that the strong hybridization between Ru $d$ and O $p$ states results in a Ru valence that is closer to $+4$, leading to the small ordered moment, consistent with a DFT prediction. While the agreement with DFT might indicate that SrRu$$_2$$O$$_6$$ is in the weak coupling regime, our DMFT studies provide evidence from the mass enhancement and local moment formation that indicate correlation effects play a significant role. The local moment per Ru site is about a factor 2 larger than the ordered moment at low temperatures and remains finite in the whole temperature range investigated. Our theoretical N{\\'e}el temperature $$\\sim 700$$~K is in reasonable agreement with experimental observations. Due to a small lattice distortion, the degenerate $$t_{2g}$$ manifold is split and the quasiparticle weight is renormalized significantly in the $$a_{1g}$$ state, while correlation effects in $$e_g'$$ states are about a factor of 2--3 weaker. SrRu$$_2$$O$$_6$$ is a unique system in which localized and itinerant electrons coexist with the proximity to an orbitally-selective Mott transition within the $$t_{2g}$$ sector.« less
Fast mapping of the cobalt-valence state in Ba0.5Sr0.5Co0.8Fe0.2O3-d by electron energy loss spectroscopy.

PubMed

Müller, Philipp; Meffert, Matthias; Störmer, Heike; Gerthsen, Dagmar

2013-12-01

A fast method for determination of the Co-valence state by electron energy loss spectroscopy in a transmission electron microscope is presented. We suggest the distance between the Co-L3 and Co-L2 white-lines as a reliable property for the determination of Co-valence states between 2+ and 3+. The determination of the Co-L2,3 white-line distance can be automated and is therefore well suited for the evaluation of large data sets that are collected for line scans and mappings. Data with a low signal-to-noise due to short acquisition times can be processed by applying principal component analysis. The new technique was applied to study the Co-valence state of Ba0.5Sr0.5Co0.8Fe0.2O3-d (BSCF), which is hampered by the superposition of the Ba-M4,5 white-lines on the Co-L2,3 white-lines. The Co-valence state of the cubic BSCF phase was determined to be 2.2+ (±0.2) after annealing for 100 h at 650°C, compared to an increased valence state of 2.8+ (±0.2) for the hexagonal phase. These results support models that correlate the instability of the cubic BSCF phase with an increased Co-valence state at temperatures below 840°C.
Autonomic nervous system reactivity within the valence-arousal affective space: Modulation by sex and age.

PubMed

Gomez, Patrick; von Gunten, Armin; Danuser, Brigitta

2016-11-01

In the present study, we examined how sex and age shape cardiovascular, electrodermal, and pupillary reactivity to picture series within the valence-arousal affective space in a sample of 176 healthy younger, middle-aged, and older men and women. Across participants, heart rate (HR) decelerated with increasing self-reported unpleasantness, whereas skin conductance level (SCL) and pupil size (PS) increased with increasing self-rated arousal. Systolic (SBP) and diastolic (DBP) blood pressure increased with increasing self-rated arousal when valence was pleasant but much less when valence was unpleasant. Compared to women, men exhibited a stronger correlation between valence and HR and an SBP response characterized by larger increases for pleasant high-arousal states and lower change scores for unpleasant low- and high-arousal and pleasant low-arousal states. Men's largest SCL change scores were for pleasant high-arousal states, whereas women's largest SCL change scores were for unpleasant high-arousal states. The arousal-PS relationship was stronger among women, in particular for unpleasant series. From younger to older age, there were decreases in the strength of the valence-HR, arousal-SCL, and arousal-PS relationships. Older adults had larger overall increases in SBP and DBP than younger adults, but the relationships with self-reported valence and arousal were not age dependent. We discuss how the observed sex and age effects may reflect sex and age differences in emotional processing and in basic autonomic nervous system functioning. Copyright © 2016 Elsevier B.V. All rights reserved.
Spectroscopic evidence for negative electronic compressibility in a quasi-three-dimensional spin–orbit correlated metal

DOE PAGES

He, Junfeng; Hogan, T.; Mion, Thomas R.; ...

2015-04-27

Negative compressibility is a sign of thermodynamic instability of open1,2,3 or non-equilibrium4,5 systems. In quantum materials consisting of multiple mutually coupled subsystems, the compressibility of one subsystem can be negative if it is countered by positive compressibility of the others. Manifestations of this effect have so far been limited to low-dimensional dilute electron systems6,7,8,9,10,11. Here, we present evidence from angle-resolved photoemission spectroscopy (ARPES) for negative electronic compressibility (NEC) in the quasi-three-dimensional (3D) spin–orbit correlated metal (Sr1-xLax)3Ir2O7. Increased electron filling accompanies an anomalous decrease of the chemical potential, as indicated by the overall movement of the deep valence bands. Such anomaly,more » suggestive of NEC, is shown to be primarily driven by the lowering in energy of the conduction band as the correlated bandgap reduces. Our finding points to a distinct pathway towards an uncharted territory of NEC featuring bulk correlated metals with unique potential for applications in low-power nanoelectronics and novel metamaterials.« less
Impaired memory updating associated with impaired recall of negative words in dysphoric rumination-Evidence for a removal deficit.

PubMed

Chang, Ee Pin; Ecker, Ullrich K H; Page, Andrew C

2017-06-01

We present evidence that dysphoric rumination involves a working memory (WM) updating deficit. Sixty-one undergraduates-pre-screened with rumination and depression scales-completed a novel task providing a specific measure of WM updating. This task involved the substitution of emotionally-valenced words, and provided an online measure of the time taken to remove outdated items from WM. Results showed that dysphoric ruminators spent less time removing outdated words from WM when the new to-be-remembered word was negative. This effect was (1) associated with impaired subsequent recall of negative words, arguably caused by interference from the insufficiently removed outdated words; and (2) correlated with participants' rumination scores. This is the first study to use the novel removal task to investigate the nature of WM-updating impairments in rumination. The findings are consistent with a negative attentional bias in rumination, and provide preliminary evidence that rumination is associated with a valence-generic removal deficit during WM updating. Reducing the attentional bias could thus be an intervention target in the treatment of dysphoric rumination. Copyright © 2017 Elsevier Ltd. All rights reserved.
Anger and associated experiences of sadness, fear, valence, arousal, and dominance evoked by visual scenes.

PubMed

Javela, José Julían; Mercadillo, Roberto E; Martín Ramírez, J

2008-12-01

Anger is a basic emotion experienced in several aversive situations. In this study, the relation between Anger, Fear, and Sadness, as well as the dimensions of Valence, Arousal, and Dominance, were examined. It was hypothesized that pictures showing an Intention to Harm would evoke not only Anger, but also Fear and Sadness, and that this would be correlated with low Valence, high Arousal, and high Dominance. To this end, 45 healthy volunteers (25 women and 20 men; M age = 27.2 yr., SD = 9.5) recorded appraisals for each of these emotional experience while viewing 120 pictures selected from the International Affective Picture System. Data were analyzed with a linear mixed model and a hierarchical classes approach to identify differences and correlations between emotional categories. Results indicate that those pictures showing Intention to Harm generate higher Anger and Fear, while pictures representing Frustration of Goals leads to higher Sadness. In addition, high Anger, Fear, and Sadness are associated with low Valence, moderate Arousal, and high Dominance. Same sex differences in emotional responses were also found. These findings suggest that the experience of Anger requires the inference of the other's mental and physical state and need the regulation of cognitive and affective systems acting together. The study of this emotion should consider both categorical and dimensional approaches in order to define its coherent features.
Exercise is an effective treatment for positive valence symptoms in major depression.

PubMed

Toups, Marisa; Carmody, Thomas; Greer, Tracy; Rethorst, Chad; Grannemann, Bruce; Trivedi, Madhukar H

2017-02-01

Measurement of symptoms domains and their response to treatment in relative isolation from diagnosed mental disorders has gained new urgency, as reflected by the National Institute of Mental Health's introduction of the Research Domain Criteria (RDoC). The Snaith Hamilton Pleasure Scale (SHAPS) and the Motivation and Energy Inventory (MEI) are two scales measuring positive valence symptoms. We evaluated the effect of exercise on positive valence symptoms of Major Depressive Disorder (MDD). Subjects in the Treatment with Exercise Augmentation for Depression (TREAD) study completed self-reported SHAPS and MEI during 12 weeks of exercise augmentation for depression. We evaluated the effect of exercise on SHAPS and MEI scores, and whether the changes were related to overall MDD severity measured with the Quick Inventory of Depression Symptomatology (QIDS). SHAPS and MEI scores significantly improved with exercise. MEI score change had larger effect size and greater correlation with change in QIDS score. MEI also showed significant moderator and mediator effects of exercise in MDD. Generalizability to other treatments is limited. This study lacked other bio-behavioral markers that would enhance understanding of the relationship of RDoC and the measures used. Positive valence symptoms improve with exercise treatment for depression, and this change correlates well with overall outcome. Motivation and energy may be more clinically relevant to outcome of exercise treatment than anhedonia. Copyright © 2016. Published by Elsevier B.V.
Message framing with respect to decisions about vaccination: the roles of frame valence, frame method and perceived risk.

PubMed

Ferguson, Eamonn; Gallagher, Laura

2007-11-01

People respond differently when information is framed either positively or negatively (frame valence). Two prominent models propose that the effects of valence are moderated by (1) the method of framing (attributes vs. goals: Levin, Schneider, & Gaeth, 1998) and (2) perceived risk (Rothman & Salovey, 1997). This experiment (N=200) explores the joint influence of both of these moderators with respect to decisions about a flu vaccination. The study extends previous work by integrating these two models and exploring the moderating effects of two different aspects of perceived risk (personal outcome effectiveness and procedural risk). The results show that personal outcome effectiveness indirectly links frames to intentions. Procedural risk moderates the relationship between valence and method in a manner consistent with predictions from Levin et al.. Partial support for the model proposed by Rothman and Salovey are observed for goal frames only.
Perceived time slows during fleeting fun or fear.

PubMed

Corke, Mike; Bell, Jason; Goodhew, Stephanie C; Smithson, Michael; Edwards, Mark

2018-02-01

Previous psychophysical studies at durations greater than 1000 ms have confirmed the anecdotal reports of an increase in the perceived duration of both positively and negatively valenced emotive stimuli; however, the results of studies at durations less than 1000 ms have been inconsistent. This study further investigated the effect of valence on the perception of durations less than 1000 ms. We used both positively and negatively valenced stimuli in order to compare their effects on the distortion of duration, and we tested multiple data points within the sub-one-second range. We found an increase in the perceived duration of both positively and negatively valenced emotional stimuli at all data points. This is consistent with studies at durations longer than 1000 ms and also with models of temporal processing. We also confirmed that Weber fractions, within the range tested, followed the generalized form of Weber's law.
Neurons for hunger and thirst transmit a negative-valence teaching signal.

PubMed

Betley, J Nicholas; Xu, Shengjin; Cao, Zhen Fang Huang; Gong, Rong; Magnus, Christopher J; Yu, Yang; Sternson, Scott M

2015-05-14

Homeostasis is a biological principle for regulation of essential physiological parameters within a set range. Behavioural responses due to deviation from homeostasis are critical for survival, but motivational processes engaged by physiological need states are incompletely understood. We examined motivational characteristics of two separate neuron populations that regulate energy and fluid homeostasis by using cell-type-specific activity manipulations in mice. We found that starvation-sensitive AGRP neurons exhibit properties consistent with a negative-valence teaching signal. Mice avoided activation of AGRP neurons, indicating that AGRP neuron activity has negative valence. AGRP neuron inhibition conditioned preference for flavours and places. Correspondingly, deep-brain calcium imaging revealed that AGRP neuron activity rapidly reduced in response to food-related cues. Complementary experiments activating thirst-promoting neurons also conditioned avoidance. Therefore, these need-sensing neurons condition preference for environmental cues associated with nutrient or water ingestion, which is learned through reduction of negative-valence signals during restoration of homeostasis.
Self-Consistent-Field Calculation on Lithium Hydride for Undergraduates.

ERIC Educational Resources Information Center

Rioux, Frank; Harriss, Donald K.

1980-01-01

Describes a self-consistent-field-linear combination of atomic orbitals-molecular orbital calculation on the valence electrons of lithium hydride using the method of Roothaan. This description is intended for undergraduate physics students.

Multi-excitonic emission from Stranski-Krastanov GaN/AlN quantum dots inside a nanoscale tip

NASA Astrophysics Data System (ADS)

Mancini, L.; Moyon, F.; Houard, J.; Blum, I.; Lefebvre, W.; Vurpillot, F.; Das, A.; Monroy, E.; Rigutti, L.

2017-12-01

Single-dot time-resolved micro-photoluminescence spectroscopy and correlated electron tomography (ET) have been performed on self-assembled GaN/AlN quantum dots isolated within a field-emission nanoscale tip by focused ion beam (FIB). Despite the effect of the FIB, the system conserves the capability of emitting light through multi-excitonic complexes. The optical spectroscopy data have then been correlated with the electronic structure and lifetime parameters that could be extracted using the structural parameters obtained by ET via a 6 band k.p model. A biexciton-exciton cascade could be identified and thoroughly analysed. The biexciton-exciton states exhibit a non-negligible polarization component along the [0001] polar crystal axis, indicating a significant valence band mixing, while the relationship between exciton energy and biexciton binding energy is consistent with a hybrid character of the biexciton.
Neural evidence that human emotions share core affective properties.

PubMed

Wilson-Mendenhall, Christine D; Barrett, Lisa Feldman; Barsalou, Lawrence W

2013-06-01

Research on the "emotional brain" remains centered around the idea that emotions like fear, happiness, and sadness result from specialized and distinct neural circuitry. Accumulating behavioral and physiological evidence suggests, instead, that emotions are grounded in core affect--a person's fluctuating level of pleasant or unpleasant arousal. A neuroimaging study revealed that participants' subjective ratings of valence (i.e., pleasure/displeasure) and of arousal evoked by various fear, happiness, and sadness experiences correlated with neural activity in specific brain regions (orbitofrontal cortex and amygdala, respectively). We observed these correlations across diverse instances within each emotion category, as well as across instances from all three categories. Consistent with a psychological construction approach to emotion, the results suggest that neural circuitry realizes more basic processes across discrete emotions. The implicated brain regions regulate the body to deal with the world, producing the affective changes at the core of emotions and many other psychological phenomena.
Neural Evidence that Human Emotions Share Core Affective Properties

PubMed Central

Wilson-Mendenhall, Christine D.; Barrett, Lisa Feldman; Barsalou, Lawrence W.

2014-01-01

Research on the “emotional brain” remains centered around the idea that emotions like fear, happiness, and sadness result from specialized and distinct neural circuitry. Accumulating behavioral and physiological evidence suggests, instead, that emotions are grounded in core affect – a person's fluctuating level of pleasant or unpleasant arousal. A neuroimaging study revealed that participants' subjective ratings of valence (i.e., pleasure/displeasure) and of arousal evoked by various fear, happiness, and sadness experiences correlated with neural activity in specific brain regions (orbitofrontal cortex and amygdala, respectively). We observed these correlations across diverse instances within each emotion category, as well as across instances from all three categories. Consistent with a psychological construction approach to emotion, the results suggest that neural circuitry realizes more basic processes across discrete emotions. The implicated brain regions regulate the body to deal with the world, producing the affective changes at the core of emotions and many other psychological phenomena. PMID:23603916
Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiH.

PubMed

Usvyat, Denis; Civalleri, Bartolomeo; Maschio, Lorenzo; Dovesi, Roberto; Pisani, Cesare; Schütz, Martin

2011-06-07

The atomic orbital basis set limit is approached in periodic correlated calculations for solid LiH. The valence correlation energy is evaluated at the level of the local periodic second order Møller-Plesset perturbation theory (MP2), using basis sets of progressively increasing size, and also employing "bond"-centered basis functions in addition to the standard atom-centered ones. Extended basis sets, which contain linear dependencies, are processed only at the MP2 stage via a dual basis set scheme. The local approximation (domain) error has been consistently eliminated by expanding the orbital excitation domains. As a final result, it is demonstrated that the complete basis set limit can be reached for both HF and local MP2 periodic calculations, and a general scheme is outlined for the definition of high-quality atomic-orbital basis sets for solids. © 2011 American Institute of Physics
Wave-function-based approach to quasiparticle bands: Insight into the electronic structure of c-ZnS

NASA Astrophysics Data System (ADS)

Stoyanova, A.; Hozoi, L.; Fulde, P.; Stoll, H.

2011-05-01

Ab initio wave-function-based methods are employed for the study of quasiparticle energy bands of zinc-blende ZnS, with focus on the Zn 3d “semicore” states. The relative energies of these states with respect to the top of the S 3p valence bands appear to be poorly described as compared to experimental values not only within the local density approximation (LDA), but also when many-body corrections within the GW approximation are applied to the LDA or LDA + U mean-field solutions [T. Miyake, P. Zhang, M. L. Cohen, and S. G. Louie, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.74.245213 74, 245213 (2006)]. In the present study, we show that for the accurate description of the Zn 3d states a correlation treatment based on wave-function methods is needed. Our study rests on a local Hamiltonian approach which rigorously describes the short-range polarization and charge redistribution effects around an extra hole or electron placed into the valence respective conduction bands of semiconductors and insulators. The method also facilitates the computation of electron correlation effects beyond relaxation and polarization. The electron correlation treatment is performed on finite clusters cut off the infinite system. The formalism makes use of localized Wannier functions and embedding potentials derived explicitly from prior periodic Hartree-Fock calculations. The on-site and nearest-neighbor charge relaxation lead to corrections of several eV to the Hartree-Fock band energies and gap. Corrections due to long-range polarization are of the order of 1.0 eV. The dispersion of the Hartree-Fock bands is only slightly affected by electron correlations. We find the Zn 3d “semicore” states to lie ~9.0 eV below the top of the S 3p valence bands, in very good agreement with values from valence-band x-ray photoemission.
Contextual blending of ingroup/outgroup face stimuli and word valence: LPP modulation and convergence of measures.

PubMed

Hurtado, Esteban; Haye, Andrés; González, Ramiro; Manes, Facundo; Ibáñez, Agustiń

2009-06-26

Several event related potential (ERP) studies have investigated the time course of different aspects of evaluative processing in social bias research. Various reports suggest that the late positive potential (LPP) is modulated by basic evaluative processes, and some reports suggest that in-/outgroup relative position affects ERP responses. In order to study possible LPP blending between facial race processing and semantic valence (positive or negative words), we recorded ERPs while indigenous and non-indigenous participants who were matched by age and gender performed an implicit association test (IAT). The task involved categorizing faces (ingroup and outgroup) and words (positive and negative). Since our paradigm implies an evaluative task with positive and negative valence association, a frontal distribution of LPPs similar to that found in previous reports was expected. At the same time, we predicted that LPP valence lateralization would be modulated not only by positive/negative associations but also by particular combinations of valence, face stimuli and participant relative position. Results showed that, during an IAT, indigenous participants with greater behavioral ingroup bias displayed a frontal LPP that was modulated in terms of complex contextual associations involving ethnic group and valence. The LPP was lateralized to the right for negative valence stimuli and to the left for positive valence stimuli. This valence lateralization was influenced by the combination of valence and membership type relevant to compatibility with prejudice toward a minority. Behavioral data from the IAT and an explicit attitudes questionnaire were used to clarify this finding and showed that ingroup bias plays an important role. Both ingroup favoritism and indigenous/non-indigenous differences were consistently present in the data. Our results suggest that frontal LPP is elicited by contextual blending of evaluative judgments of in-/outgroup information and positive vs. negative valence association and confirm recent research relating in-/outgroup ERP modulation and frontal LPP. LPP modulation may cohere with implicit measures of attitudes. The convergence of measures that were observed supports the idea that racial and valence evaluations are strongly influenced by context. This result adds to a growing set of evidence concerning contextual sensitivity of different measures of prejudice.
Age-related emotional bias in processing two emotionally valenced tasks.

PubMed

Allen, Philip A; Lien, Mei-Ching; Jardin, Elliott

2017-01-01

Previous studies suggest that older adults process positive emotions more efficiently than negative emotions, whereas younger adults show the reverse effect. We examined whether this age-related difference in emotional bias still occurs when attention is engaged in two emotional tasks. We used a psychological refractory period paradigm and varied the emotional valence of Task 1 and Task 2. In both experiments, Task 1 was emotional face discrimination (happy vs. angry faces) and Task 2 was sound discrimination (laugh, punch, vs. cork pop in Experiment 1 and laugh vs. scream in Experiment 2). The backward emotional correspondence effect for positively and negatively valenced Task 2 on Task 1 was measured. In both experiments, younger adults showed a backward correspondence effect from a negatively valenced Task 2, suggesting parallel processing of negatively valenced stimuli. Older adults showed similar negativity bias in Experiment 2 with a more salient negative sound ("scream" relative to "punch"). These results are consistent with an arousal-bias competition model [Mather and Sutherland (Perspectives in Psychological Sciences 6:114-133, 2011)], suggesting that emotional arousal modulates top-down attentional control settings (emotional regulation) with age.
Exchange-mediated anisotropy of (ga,mn)as valence-band probed by resonant tunneling spectroscopy.

PubMed

Elsen, M; Jaffrès, H; Mattana, R; Tran, M; George, J-M; Miard, A; Lemaître, A

2007-09-21

We report on experiments and theory of resonant tunneling anisotropic magnetoresistance (TAMR) in AlAs/GaAs/AlAs quantum wells (QW) contacted by a (Ga,Mn)As ferromagnetic electrode. Such resonance effects manifest themselves by bias-dependent oscillations of the TAMR signal correlated to the successive positions of heavy (HH) and light (LH) quantized hole energy levels in GaAs QW. We have modeled the experimental data by calculating the spin-dependent resonant tunneling transmission in the frame of the 6 x 6 valence-band k.p theory. The calculations emphasize the opposite contributions of the (Ga,Mn)As HH and LH subbands near the Gamma point, unraveling the anatomy of the diluted magnetic semiconductor valence band.
Comparison of Brain Activity Correlating with Self-Report versus Narrative Attachment Measures during Conscious Appraisal of an Attachment Figure

PubMed Central

Yaseen, Zimri S.; Zhang, Xian; Muran, J. Christopher; Winston, Arnold; Galynker, Igor I.

2016-01-01

Objectives: The Adult Attachment Interview (AAI) has been the gold standard of attachment assessment, but requires special training. The Relationship Scales Questionnaire (RSQ) is a widely used self-report measure. We investigate how each correlates with brain activity during appraisal of subjects’ mothers. Methods: Twenty-eight women were scored on the AAI, RSQ, and mood measures. During functional magnetic resonance imaging, subjects viewed their mothers in neutral-, valence-, and salience-rating conditions. We identified regions where contrasts in brain activity between appraisal and neutral viewing conditions correlated with each measure of attachment after covarying for mood. AAI and RSQ measures were then compared in terms of the extent to which regions of correlating brain activity overlapped with “default mode network” (DMN) vs. executive frontal network (EFN) masks and cortical vs. subcortical masks. Additionally, interactions with mood were examined. Results: Salience and valence processing associated with increased thalamo-striatal, posterior cingulate, and visual cortex activity. Salience processing decreased PFC activity, whereas valence processing increased left insula activity. Activity correlating with AAI vs. RSQ measures demonstrated significantly more DMN and subcortical involvement. Interactions with mood were observed in the middle temporal gyrus and precuneus for both measures. Conclusion: The AAI appears to disproportionately correlate with conscious appraisal associated activity in DMN and subcortical structures, while the RSQ appears to tap EFN structures more extensively. Thus, the AAI may assess more interoceptive, ‘core-self’-related processes, while the RSQ captures higher-order cognitions involved in attachment. Shared interaction effects between mood and AAI and RSQ-measures may suggest that processes tapped by each belong to a common system. PMID:27014022
Comparison of Brain Activity Correlating with Self-Report versus Narrative Attachment Measures during Conscious Appraisal of an Attachment Figure.

PubMed

Yaseen, Zimri S; Zhang, Xian; Muran, J Christopher; Winston, Arnold; Galynker, Igor I

2016-01-01

The Adult Attachment Interview (AAI) has been the gold standard of attachment assessment, but requires special training. The Relationship Scales Questionnaire (RSQ) is a widely used self-report measure. We investigate how each correlates with brain activity during appraisal of subjects' mothers. Twenty-eight women were scored on the AAI, RSQ, and mood measures. During functional magnetic resonance imaging, subjects viewed their mothers in neutral-, valence-, and salience-rating conditions. We identified regions where contrasts in brain activity between appraisal and neutral viewing conditions correlated with each measure of attachment after covarying for mood. AAI and RSQ measures were then compared in terms of the extent to which regions of correlating brain activity overlapped with "default mode network" (DMN) vs. executive frontal network (EFN) masks and cortical vs. subcortical masks. Additionally, interactions with mood were examined. Salience and valence processing associated with increased thalamo-striatal, posterior cingulate, and visual cortex activity. Salience processing decreased PFC activity, whereas valence processing increased left insula activity. Activity correlating with AAI vs. RSQ measures demonstrated significantly more DMN and subcortical involvement. Interactions with mood were observed in the middle temporal gyrus and precuneus for both measures. The AAI appears to disproportionately correlate with conscious appraisal associated activity in DMN and subcortical structures, while the RSQ appears to tap EFN structures more extensively. Thus, the AAI may assess more interoceptive, 'core-self'-related processes, while the RSQ captures higher-order cognitions involved in attachment. Shared interaction effects between mood and AAI and RSQ-measures may suggest that processes tapped by each belong to a common system.
In vitro genotoxicity of asbestos substitutes induced by coupled stimulation of dissolved high-valence ions and oxide radicals.

PubMed

Huo, Tingting; Dong, Faqin; Deng, Jianjun; Zhang, Qingbi; Ye, Wei; Zhang, Wei; Wang, Pingping; Sun, Dongping

2017-08-01

The wide use of asbestos and its substitutes has given rise to studies on their possible harmful effects on human health and environment. However, their toxic effects remain unclear. The present study was aimed to disclose the coupled effects of dissolved high-valence ions and oxide radicals using the in vitro cytotoxicity and genotoxicity of chrysotile (CA), nano-SiO 2 (NS), ceramic fiber (CF), glass fiber (GF), and rock wool (RW) on Chinese hamster lung cells V79. All samples induced cell mortality correlated well with the chemical SiO 2 content of asbestos substitutes and the amount of dissolved Si. Alkali or alkaline earth metal elements relieved mortality of V79 cells; Al 2 O 3 reinforced toxicity of materials. Asbestos substitutes generated lasting, increasing amount of acellular ·OH which formed at the fiber surface at sites with loose/unsaturated bonds, as well as by catalytic reaction through dissolved iron. Accumulated mechanical and radical stimulation induced the intracellular reactive oxygen species (ROS) elevation, morphology change, and deviating trans-membrane ion flux. The cellular ROS appeared as NS > GF > CF ≈ CA > RW, consistent with cell mortality rather than with acellular ·OH generation. Chromosomal and DNA lesions in V79 cells were not directly associated with the cellular ROS, while influenced by dissolved high-valence irons in the co-culture medium. In conclusion, ions from short-time dissolution of dust samples and the generation of extracellular ·OH presented combined effects in the elevation of intracellular ROS, which further synergistically induced cytotoxicity and genotoxicity.
A tractable and accurate electronic structure method for static correlations: The perfect hextuples model

NASA Astrophysics Data System (ADS)

Parkhill, John A.; Head-Gordon, Martin

2010-07-01

We present the next stage in a hierarchy of local approximations to complete active space self-consistent field (CASSCF) model in an active space of one active orbital per active electron based on the valence orbital-optimized coupled-cluster (VOO-CC) formalism. Following the perfect pairing (PP) model, which is exact for a single electron pair and extensive, and the perfect quadruples (PQ) model, which is exact for two pairs, we introduce the perfect hextuples (PH) model, which is exact for three pairs. PH is an approximation to the VOO-CC method truncated at hextuples containing all correlations between three electron pairs. While VOO-CCDTQ56 requires computational effort scaling with the 14th power of molecular size, PH requires only sixth power effort. Our implementation also introduces some techniques which reduce the scaling to fifth order and has been applied to active spaces roughly twice the size of the CASSCF limit without any symmetry. Because PH explicitly correlates up to six electrons at a time, it can faithfully model the static correlations of molecules with up to triple bonds in a size-consistent fashion and for organic reactions usually reproduces CASSCF with chemical accuracy. The convergence of the PP, PQ, and PH hierarchy is demonstrated on a variety of examples including symmetry breaking in benzene, the Cope rearrangement, the Bergman reaction, and the dissociation of fluorine.
Green love is ugly: emotions elicited by synesthetic grapheme-color perceptions.

PubMed

Callejas, Alicia; Acosta, Alberto; Lupiáñez, Juan

2007-01-05

Synesthetes who experience grapheme-color synesthesia often report feeling uneasy when dealing with incongruently colored graphemes although no empirical data is available to confirm this phenomenon. We studied this affective reaction related to synesthetic perceptions by means of an evaluation task. We found that the perception of an incorrectly colored word affects the judgments of emotional valence. Furthermore, this effect competed with the word's emotional valence in a categorization task thus supporting the automatic nature of this synesthetically elicited affective reaction. When manipulating word valence and word color-photism congruence, we found that responses were slower (and less accurate) for inconsistent conditions than for consistent conditions. Inconsistent conditions were defined as those where semantics and color-photism congruence did not produce a similar assessment and therefore gave rise to a negative affective reaction (i.e., positive-valence words presented in a color different from the synesthete's photism or negative-valence words presented in the photism's color). We therefore observed a modulation of the congruency effect (i.e., faster reaction times to congruently colored words than incongruently colored words). Although this congruence effect has been taken as an index of the true experience of synesthesia, we observed that it can be reversed when the experimental manipulations turn an incongruently colored word into a consistent stimulus. To our knowledge, this is the first report of an affective reaction elicited by the congruency between the synesthetically induced color of a word and the color in which the word is actually presented. The underlying neural mechanisms that might be involved in this phenomenon are discussed.
Effects of mood induction via music on cardiovascular measures of negative emotion during simulated driving.

PubMed

Fairclough, Stephen H; van der Zwaag, Marjolein; Spiridon, Elena; Westerink, Joyce

2014-04-22

A study was conducted to investigate the potential of mood induction via music to influence cardiovascular correlates of negative emotions experience during driving behaviour. One hundred participants were randomly assigned to one of five groups, four of whom experienced different categories of music: High activation/positive valence (HA/PV), high activation/negative valence (HA/NV), low activation/positive valence (LA/PV) and low activation/negative valence (LA/NV). Following exposure to their respective categories of music, participants were required to complete a simulated driving journey with a fixed time schedule. Negative emotion was induced via exposure to stationary traffic during the simulated route. Cardiovascular reactivity was measured via blood pressure, heart rate and cardiovascular impedance. Subjective self-assessment of anger and mood was also recorded. Results indicated that low activation music, regardless of valence, reduced systolic reactivity during the simulated journey relative to HA/NV music and the control (no music) condition. Self-reported data indicated that participants were not consciously aware of any influence of music on their subjective mood. It is concluded that cardiovascular reactivity to negative mood may be mediated by the emotional properties of music. Copyright © 2014 Elsevier Inc. All rights reserved.
Effect of Morphology and Manganese Valence on the Voltage Fade and Capacity Retention of Li[Li 2/12Ni 3/12Mn 7/12]O 2

DOE PAGES

Verde, Michael G.; Liu, Haodong; Carroll, Kyler J.; ...

2014-10-02

We have determined the electrochemical characteristics of the high voltage, high capacity Li-ion battery cathode material Li[Li 2/12Ni 3/12Mn 7/12]O 2 prepared using three different synthesis routes: sol-gel, hydroxide co-precipitation, and carbonate co-precipitation. Each route leads to distinct morphologies and surface areas while maintaining the same crystal structures. X-ray photoelectron spectroscopy (XPS) measurements reveal differences in their surface chemistries upon cycling, which correlate with voltage fading. As expected, we observed the valence state of Mn on the surface to decrease upon lithiation, and this reduction is specifically correlated to discharging below 3.6V. Furthermore, the data shows a correlation of themore » formation of Li 2CO 3 with Mn oxidation state from the« less
Experimental and first principle studies on electronic structure of BaTiO{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sagdeo, Archna, E-mail: archnaj@rrcat.gov.in; Ghosh, Haranath, E-mail: archnaj@rrcat.gov.in; Chakrabarti, Aparna, E-mail: archnaj@rrcat.gov.in

2014-04-24

We have carried out photoemission experiments to obtain valence band spectra of various crystallographic symmetries of BaTiO{sub 3} system which arise as a function of temperature. We also present results of a detailed first principle study of these symmetries of BaTiO{sub 3} using generalized gradient approximation for the exchange-correlation potential. Here we present theoretical results of density of states obtained from DFT based simulations to compare with the experimental valence band spectra. Further, we also perform calculations using post density functional approaches like GGA + U method as well as non-local hybrid exchange-correlation potentials like PBE0, B3LYP, HSE in ordermore » to understand the extent of effect of correlation on band gaps of different available crystallographic symmetries (5 in number) of BaTiO{sub 3}.« less
THE ENDOCANNABINOID SYSTEM MODULATES THE VALENCE OF THE EMOTION ASSOCIATED TO FOOD INGESTION

PubMed Central

Méndez-Díaz, Mónica; Rueda-Orozco, Pavel Ernesto; Ruiz-Contreras, Alejandra Evelyn; Prospéro-García, O.

2010-01-01

Endocannabinoids (eCBs) are mediators of the homeostatic and hedonic systems that modulate food ingestion. Hence, eCBs, by regulating the hedonic system, may be modulating the valence of the emotion associated to food ingestion (positive: pleasant, or negative: unpleasant). Our first goal was to demonstrate that palatable food induces conditioned place preference (CPP), hence a positive valence emotion. Additionally, we analyzed if this CPP is blocked by AM251, inducing a negative valence emotion, meaning avoiding the otherwise pursued compartment. The second goal was to demonstrate that CPP induced by regular food would be strengthened by the simultaneous administration of anandamide or oleamide and if such CPP is blocked by AM251. Finally, we tested the capacity of eCBs (without food) to induce CPP. Our results indicate that rats readily developed CPP to palatable food, which was blocked by AM251. The CPP induced by regular food was strengthened by eCBs and blocked by AM251. Finally, oleamide, unlike anandamide, induced CPP. These results showed that eCBs mediate the positive valence (CPP) of the emotion associated to food ingestion. It was also observed that the blockade of the CB1 receptor causes a loss of correlation between food and CPP (negative valence: avoidance). These data further support the role of eCBs as regulators of the hedonic value of food. PMID:21182571
The Separate and Cumulative Effects of TBI and PTSD on Cognitive Function and Emotional Control

DTIC Science & Technology

2012-04-01

indicate an altered profile of persistent hyper- arousal , exaggerated startle responses (Fani et al., 2012; Pole, 2007), larger eye-blink, eye pupil...were each compared. This separation kept variables such as word frequency, valence, arousal , and other properties as consistent as possible across...number of syllables and frequency. Only high arousal Negative and Positive words were used and arousal and valence ratings for Neutral, Negative and
The electronic structure of vanadium monochloride cation (VCl{sup +}): Tackling the complexities of transition metal species

DOE Office of Scientific and Technical Information (OSTI.GOV)

DeYonker, Nathan J., E-mail: ndyonker@memphis.edu; Halfen, DeWayne T.; Ziurys, Lucy M.

Six electronic states (X {sup 4}Σ{sup −}, A {sup 4}Π, B {sup 4}Δ, {sup 2}Φ, {sup 2}Δ, {sup 2}Σ{sup +}) of the vanadium monochloride cation (VCl{sup +}) are described using large basis set coupled cluster theory. For the two lowest quartet states (X {sup 4}Σ{sup −} and A {sup 4}Π), a focal point analysis (FPA) approach was used that conjoined a correlation-consistent family of basis sets up to aug-cc-pwCV5Z-DK with high-order coupled cluster theory through pentuple (CCSDTQP) excitations. FPA adiabatic excitation energies (T{sub 0}) and spectroscopic constants (r{sub e}, r{sub 0}, B{sub e}, B{sub 0}, D{sup ¯}{sub e}, H{sub e},more » ω{sub e}, v{sub 0}, α{sub e}, ω{sub e}x{sub e}) were extrapolated to the valence complete basis set Douglas-Kroll (DK) aug-cc-pV∞Z-DK CCSDT level of theory, and additional treatments accounted for higher-order valence electron correlation, core correlation, and spin-orbit coupling. Due to the delicate interplay between dynamical and static electronic correlation, single reference coupled cluster theory is able to provide the correct ground electronic state (X {sup 4}Σ{sup −}), while multireference configuration interaction theory cannot. Perturbations from the first- and second-order spin orbit coupling of low-lying states with quartet spin multiplicity reveal an immensely complex rotational spectrum relative to the isovalent species VO, VS, and TiCl. Computational data on the doublet manifold suggest that the lowest-lying doublet state ({sup 2}Γ) has a T{sub e} of ∼11 200 cm{sup −1}. Overall, this study shows that laboratory and theoretical rotational spectroscopists must work more closely in tandem to better understand the bonding and structure of molecules containing transition metals.« less
Estimating the intrinsic limit of the Feller-Peterson-Dixon composite approach when applied to adiabatic ionization potentials in atoms and small molecules

NASA Astrophysics Data System (ADS)

Feller, David

2017-07-01

Benchmark adiabatic ionization potentials were obtained with the Feller-Peterson-Dixon (FPD) theoretical method for a collection of 48 atoms and small molecules. In previous studies, the FPD method demonstrated an ability to predict atomization energies (heats of formation) and electron affinities well within a 95% confidence level of ±1 kcal/mol. Large 1-particle expansions involving correlation consistent basis sets (up to aug-cc-pV8Z in many cases and aug-cc-pV9Z for some atoms) were chosen for the valence CCSD(T) starting point calculations. Despite their cost, these large basis sets were chosen in order to help minimize the residual basis set truncation error and reduce dependence on approximate basis set limit extrapolation formulas. The complementary n-particle expansion included higher order CCSDT, CCSDTQ, or CCSDTQ5 (coupled cluster theory with iterative triple, quadruple, and quintuple excitations) corrections. For all of the chemical systems examined here, it was also possible to either perform explicit full configuration interaction (CI) calculations or to otherwise estimate the full CI limit. Additionally, corrections associated with core/valence correlation, scalar relativity, anharmonic zero point vibrational energies, non-adiabatic effects, and other minor factors were considered. The root mean square deviation with respect to experiment for the ionization potentials was 0.21 kcal/mol (0.009 eV). The corresponding level of agreement for molecular enthalpies of formation was 0.37 kcal/mol and for electron affinities 0.20 kcal/mol. Similar good agreement with experiment was found in the case of molecular structures and harmonic frequencies. Overall, the combination of energetic, structural, and vibrational data (655 comparisons) reflects the consistent ability of the FPD method to achieve close agreement with experiment for small molecules using the level of theory applied in this study.

When "good" is not always right: effect of the consequences of motor action on valence-space associations.

PubMed

Brouillet, Denis; Milhau, Audrey; Brouillet, Thibaut

2015-01-01

Since the work of Casasanto (2009), it is now well established that valence and laterality are associated. Participants tend to prefer objects presented on their dominant side over items presented on their non-dominant side, and to place good items on their dominant side and bad items on the other side. Several studies highlight that those associations of valence and laterality are accounted for by the greater motor fluency of the dominant hand and various studies noted that these associations could be reversed depending on the way people interact with their environment. Consistently with the Theory of Event Coding, the aim of this work is to show that the consequences of motor actions could also reverse the associations between valence and laterality. Thus, if participants had to place two animals (one good, one bad) on two supports, one stable (no risk of falling), one unstable (risk of falling), we hypothesized that the good item would be placed on the stable support, regardless of the side where it would be put (i.e., on the dominant or non-dominant side). We expected the opposite for the bad item. The results of two experiments are consistent with this prediction and support the claim that the consequences of motor action bias the hedonic connotation of our dominant side.
When “good” is not always right: effect of the consequences of motor action on valence-space associations

PubMed Central

Brouillet, Denis; Milhau, Audrey; Brouillet, Thibaut

2015-01-01

Since the work of Casasanto (2009), it is now well established that valence and laterality are associated. Participants tend to prefer objects presented on their dominant side over items presented on their non-dominant side, and to place good items on their dominant side and bad items on the other side. Several studies highlight that those associations of valence and laterality are accounted for by the greater motor fluency of the dominant hand and various studies noted that these associations could be reversed depending on the way people interact with their environment. Consistently with the Theory of Event Coding, the aim of this work is to show that the consequences of motor actions could also reverse the associations between valence and laterality. Thus, if participants had to place two animals (one good, one bad) on two supports, one stable (no risk of falling), one unstable (risk of falling), we hypothesized that the good item would be placed on the stable support, regardless of the side where it would be put (i.e., on the dominant or non-dominant side). We expected the opposite for the bad item. The results of two experiments are consistent with this prediction and support the claim that the consequences of motor action bias the hedonic connotation of our dominant side. PMID:25798122
Evolution of Eu valence and superconductivity in layered Eu0.5La0.5FBiS2 -xSex system

NASA Astrophysics Data System (ADS)

Mizuguchi, Y.; Paris, E.; Wakita, T.; Jinno, G.; Puri, A.; Terashima, K.; Joseph, B.; Miura, O.; Yokoya, T.; Saini, N. L.

2017-02-01

We have studied the effect of Se substitution on Eu valence in a layered Eu0.5La0.5FBiS2 -xSex superconductor using a combined analysis of x-ray absorption near-edge structure (XANES) and x-ray photoelectron spectroscopy (XPS) measurements. Eu L3-edge XANES spectra reveal that Eu is in the mixed valence state with coexisting Eu2 + and Eu3 +. The average Eu valence decreases sharply from ˜2.3 for x =0.0 to ˜2.1 for x =0.4 . Consistently, Eu 3 d XPS shows a clear decrease in the average valence by Se substitution. Bi 4 f XPS indicates that effective charge carriers in the BiCh2 (Ch = S, Se) layers are slightly increased by Se substitution. On the basis of the present results it has been discussed that the metallic character induced by Se substitution in Eu0.5La0.5FBiS2 -xSex is likely to be due to increased in-plane orbital overlap driven by reduced in-plane disorder that affects the carrier mobility.
The impact of aging and Alzheimer's disease on emotional enhancement of memory.

PubMed

Baran, Zeynel; Cangöz, Banu; Ozel-Kizil, Erguvan T

2014-01-01

Emotional enhancement of memory (EEM) has been a well-known phenomenon which corresponds to the advantage of emotional stimuli to be better recalled than neutral ones. Previous studies suggest that aging favours recollection of positive items and this pattern is disrupted in Alzheimer's disease (AD). Emotional valence of different stimulus modalities, i.e. pictures and words, may also have an effect on each other's memory performances. However, none of these were clearly studied in AD. This study aimed to evaluate how emotional valences of simultaneously presented stimuli affected recall in healthy young (YG, n = 30), healthy elderly (HE, n = 30) participants and in patients with AD (n = 30). A battery consisting of emotional words presented on emotional pictures was developed. An analysis of a 3 (Groups) × 3 (Emotional Valence of Picture) × 3 (Emotional Valence of Word) mixed ANOVA design was carried out. Patients with AD could process emotional information similarly to healthy participants; however, they had EEM only for picture recalling. Emotional valence of the co-presented stimulus had a boosting effect both in the YG and HE, but not in AD group, especially if both of the stimuli had the same emotional valence. This study highlights the impaired EEM for verbal and preserved EEM for non-verbal declarative memory in patients with AD, the neurobiological underpinnings of which should be addressed by future studies. © 2014 S. Karger AG, Basel.
Neurons for hunger and thirst transmit a negative-valence teaching signal

PubMed Central

Gong, Rong; Magnus, Christopher J.; Yu, Yang; Sternson, Scott M.

2015-01-01

Homeostasis is a biological principle for regulation of essential physiological parameters within a set range. Behavioural responses due to deviation from homeostasis are critical for survival, but motivational processes engaged by physiological need states are incompletely understood. We examined motivational characteristics and dynamics of two separate neuron populations that regulate energy and fluid homeostasis by using cell type-specific activity manipulations in mice. We found that starvation-sensitive AGRP neurons exhibit properties consistent with a negative-valence teaching signal. Mice avoided activation of AGRP neurons, indicating that AGRP neuron activity has negative valence. AGRP neuron inhibition conditioned preference for flavours and places. Correspondingly, deep-brain calcium imaging revealed that AGRP neuron activity rapidly reduced in response to food-related cues. Complementary experiments activating thirst-promoting neurons also conditioned avoidance. Therefore, these need-sensing neurons condition preference for environmental cues associated with nutrient or water ingestion, which is learned through reduction of negative-valence signals during restoration of homeostasis. PMID:25915020
Discrete Emotion Effects on Lexical Decision Response Times

PubMed Central

Briesemeister, Benny B.; Kuchinke, Lars; Jacobs, Arthur M.

2011-01-01

Our knowledge about affective processes, especially concerning effects on cognitive demands like word processing, is increasing steadily. Several studies consistently document valence and arousal effects, and although there is some debate on possible interactions and different notions of valence, broad agreement on a two dimensional model of affective space has been achieved. Alternative models like the discrete emotion theory have received little interest in word recognition research so far. Using backward elimination and multiple regression analyses, we show that five discrete emotions (i.e., happiness, disgust, fear, anger and sadness) explain as much variance as two published dimensional models assuming continuous or categorical valence, with the variables happiness, disgust and fear significantly contributing to this account. Moreover, these effects even persist in an experiment with discrete emotion conditions when the stimuli are controlled for emotional valence and arousal levels. We interpret this result as evidence for discrete emotion effects in visual word recognition that cannot be explained by the two dimensional affective space account. PMID:21887307
Discrete emotion effects on lexical decision response times.

PubMed

Briesemeister, Benny B; Kuchinke, Lars; Jacobs, Arthur M

2011-01-01

Our knowledge about affective processes, especially concerning effects on cognitive demands like word processing, is increasing steadily. Several studies consistently document valence and arousal effects, and although there is some debate on possible interactions and different notions of valence, broad agreement on a two dimensional model of affective space has been achieved. Alternative models like the discrete emotion theory have received little interest in word recognition research so far. Using backward elimination and multiple regression analyses, we show that five discrete emotions (i.e., happiness, disgust, fear, anger and sadness) explain as much variance as two published dimensional models assuming continuous or categorical valence, with the variables happiness, disgust and fear significantly contributing to this account. Moreover, these effects even persist in an experiment with discrete emotion conditions when the stimuli are controlled for emotional valence and arousal levels. We interpret this result as evidence for discrete emotion effects in visual word recognition that cannot be explained by the two dimensional affective space account.
On the valence fluctuation in the early actinide metals

DOE PAGES

Soderlind, P.; Landa, A.; Tobin, J. G.; ...

2015-12-15

In this study, recent X-ray measurements suggest a degree of valence fluctuation in plutonium and uranium intermetallics. We are applying a novel scheme, in conjunction with density functional theory, to predict 5f configuration fractions of states with valence fluctuations for the early actinide metals. For this purpose we perform constrained integer f-occupation calculations for the α phases of uranium, neptunium, and plutonium metals. For plutonium we also investigate the δ phase. The model predicts uranium and neptunium to be dominated by the f 3 and f 4 configurations, respectively, with only minor contributions from other configurations. For plutonium (both αmore » and δ phase) the scenario is dramatically different. Here, the calculations predict a relatively even distribution between three valence configurations. The δ phase has a greater configuration fraction of f 6 compared to that of the α phase. The theory is consistent with the interpretations of modern X-ray experiments and we present resonant X-ray emission spectroscopy results for α-uranium.« less
Collisional excitation of interstellar PO(X2Π) by He: new ab initio potential energy surfaces and scattering calculations

NASA Astrophysics Data System (ADS)

Lique, François; Jiménez-Serra, Izaskun; Viti, Serena; Marinakis, Sarantos

2018-01-01

We present the first ab initio potential energy surfaces (PESs) for the PO(X2Π)-He van der Waals system. The PESs were obtained using the open-shell partially spin-restricted coupled cluster approach with single, double and perturbative triple excitations [UCCSD(T)]. The augmented correlation-consistent polarized valence triple-zeta (aug-cc-pVTZ) basis set was employed supplemented by mid-bond functions. Integral and differential cross sections for the rotational excitation in PO-He collisions were calculated using the new PES and compared with results in similar systems. Finally, our work presents the first hyperfine-resolved cross sections for this system that are needed for accurate modelling in astrophysical environments.
The endocannabinoid system modulates the valence of the emotion associated to food ingestion.

PubMed

Méndez-Díaz, Mónica; Rueda-Orozco, Pavel Ernesto; Ruiz-Contreras, Alejandra Evelyn; Prospéro-García, Oscar

2012-07-01

Endocannabinoids (eCBs) are mediators of the homeostatic and hedonic systems that modulate food ingestion. Hence, eCBs, by regulating the hedonic system, may be modulating the valence of the emotion associated to food ingestion (positive: pleasant or negative: unpleasant). Our first goal was to demonstrate that palatable food induces conditioned place preference (CPP), hence a positive-valence emotion. Additionally, we analyzed if this CPP is blocked by AM251, inducing a negative valence emotion, meaning avoiding the otherwise pursued compartment. The second goal was to demonstrate that CPP induced by regular food would be strengthened by the simultaneous administration of anandamide or oleamide, and if such, CPP is blocked by AM251. Finally, we tested the capacity of eCBs (without food) to induce CPP. Our results indicate that rats readily developed CPP to palatable food, which was blocked by AM251. The CPP induced by regular food was strengthened by eCBs and blocked by AM251. Finally, oleamide, unlike anandamide, induced CPP. These results showed that eCBs mediate the positive valence (CPP) of the emotion associated to food ingestion. It was also observed that the blockade of the CB1 receptor causes a loss of correlation between food and CPP (negative valence: avoidance). These data further support the role of eCBs as regulators of the hedonic value of food. © 2010 The Authors. Addiction Biology © 2010 Society for the Study of Addiction.
Valence-bond theory of linear Hubbard and Pariser-Parr-Pople models

NASA Astrophysics Data System (ADS)

Soos, Z. G.; Ramasesha, S.

1984-05-01

The ground and low-lying states of finite quantum-cell models with one state per site are obtained exactly through a real-space basis of valence-bond (VB) diagrams that explicitly conserve the total spin. Regular and alternating Hubbard and Pariser-Parr-Pople (PPP) chains and rings with Ne electrons on N(<=12) sites are extrapolated to infinite arrays. The ground-state energy and optical gap of regular U=4|t| Hubbard chains agree with exact results, suggesting comparable accuracy for alternating Hubbard and PPP models, but differ from mean-field results. Molecular PPP parameters describe well the excitations of finite polyenes, odd polyene ions, linear cyanine dyes, and slightly overestimate the absorption peaks in polyacetylene (CH)x. Molecular correlations contrast sharply with uncorrelated descriptions of topological solitons, which are modeled by regular polyene radicals and their ions for both wide and narrow alternation crossovers. Neutral solitons have no midgap absorption and negative spin densities, while the intensity of the in-gap excitation of charged solitons is not enhanced. The properties of correlated states in quantum-cell models with one valence state per site are discussed in the adiabatic limit for excited-state geometries and instabilities to dimerization.
[Coupling of brain oscillatory systems with cognitive (experience and valence) and physiological (cardiovascular reactivity) components of emotion].

PubMed

Aftanas, L I; Reva, N V; Pavlov, S V; Korenek, V V; Brak, I V

2014-02-01

We investigated the coupling of EEG oscillators with cognitive (experience and valence) and physiological (cardiovascular reactivity) components of emotion. Emotions of anger and joy were evoked in healthy males (n = 49) using a guided imagery method, multichannel EEG and cardiovascular reactivity (Finometer) were simultaneously recorded. Correlational analysis revealed that specially distributed EEG oscillators seem to be selectively involved into cognitive (experience and valence) and physiological (cardiovascular reactivity) components of emotional responding. We showed that low theta (4-6 Hz) activity from medial and lateral frontal cortex of the right hemisphere predominantly correlated with the anger experience, high alpha (10-12 and 12-14 Hz) and gamma (30-45 Hz) activity from central-parieto-occipital regions of the left hemisphere--with cardiovascular reactivity to anger and joy, gamma-activity (30-45 Hz) from the left hemisphere in parietal areas--with cardiovascular reactivity to joy. The findings suggest that specially distributed neuronal networks oscillating at different frequencies may be regarded as a putative neurobiological mechanism coordination dynamical balance between cognitive and physiological components of emotion as well as psycho-neuro-somatic relationships within the mind-brain-body system.
Direct probe of the variability of Coulomb correlation in iron pnictide superconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vilmercati, P.; Parks Cheney, C.; Bondino, F.

2012-01-01

We use core-valence-valence Auger spectra to probe the Coulomb repulsion between holes in the valence band of Fe pnictide superconductors. By comparing the two-hole final-state spectra to density functional theory calculations of the single-particle density of states, we extract a measure of the electron correlations that exist in these systems. Our results show that the Coulomb repulsion is highly screened and can definitively be considered as weak. We also find that there are differences between the 1111 and 122 families and even a small variation as a function of the doping x in Ba(Fe{sub 1-x}Co{sub x}){sub 2}As{sub 2}. We discussmore » how the values of the hole-hole Coulomb repulsion obtained from our study relate to the onsite Coulomb parameter U used in model and first-principles calculations based on dynamical mean field theory and establish an upper bound for its effective value. Our results impose stringent constraints on model-based phase diagrams that vary with the quantity U or U/W by restricting the latter to a rather small range of values.« less
Simulation of angular-resolved RABBITT measurements in noble-gas atoms

NASA Astrophysics Data System (ADS)

Bray, Alexander W.; Naseem, Faiza; Kheifets, Anatoli S.

2018-06-01

We simulate angular-resolved RABBITT (reconstruction of attosecond beating by interference of two-photon transitions) measurements on valence shells of noble-gas atoms (Ne, Ar, Kr, and Xe). Our nonperturbative numerical simulation is based on solution of the time-dependent Schrödinger equation (TDSE) for a target atom driven by an ionizing XUV and dressing IR fields. From these simulations we extract the angular-dependent magnitude and phase of the RABBITT oscillations and deduce the corresponding angular anisotropy β parameter and Wigner time delay τW for the single XUV photon absorption that initiates the RABBITT process. Said β and τW parameters are compared with calculations in the random-phase approximation with exchange (RPAE), which includes intershell correlation. This comparison is used to test various effective potentials employed in the one-electron TDSE. In lighter atoms (Ne and Ar), several effective potentials are found to provide accurate simulations of RABBITT measurements for a wide range of photon energies up to 100 eV above the valence-shell threshold. In heavier atoms (Kr and Xe), the onset of strong correlation with the d shell restricts the validity of the single active electron approximation to several tens of eV above the valence-shell threshold.
Amygdala lesions disrupt modulation of functional MRI activity evoked by facial expression in the monkey inferior temporal cortex

PubMed Central

Hadj-Bouziane, Fadila; Liu, Ning; Bell, Andrew H.; Gothard, Katalin M.; Luh, Wen-Ming; Tootell, Roger B. H.; Murray, Elisabeth A.; Ungerleider, Leslie G.

2012-01-01

We previously showed that facial expressions modulate functional MRI activity in the face-processing regions of the macaque monkey’s amygdala and inferior temporal (IT) cortex. Specifically, we showed that faces expressing emotion yield greater activation than neutral faces; we term this difference the “valence effect.” We hypothesized that amygdala lesions would disrupt the valence effect by eliminating the modulatory feedback from the amygdala to the IT cortex. We compared the valence effects within the IT cortex in monkeys with excitotoxic amygdala lesions (n = 3) with those in intact control animals (n = 3) using contrast agent-based functional MRI at 3 T. Images of four distinct monkey facial expressions—neutral, aggressive (open mouth threat), fearful (fear grin), and appeasing (lip smack)—were presented to the subjects in a blocked design. Our results showed that in monkeys with amygdala lesions the valence effects were strongly disrupted within the IT cortex, whereas face responsivity (neutral faces > scrambled faces) and face selectivity (neutral faces > non-face objects) were unaffected. Furthermore, sparing of the anterior amygdala led to intact valence effects in the anterior IT cortex (which included the anterior face-selective regions), whereas sparing of the posterior amygdala led to intact valence effects in the posterior IT cortex (which included the posterior face-selective regions). Overall, our data demonstrate that the feedback projections from the amygdala to the IT cortex mediate the valence effect found there. Moreover, these modulatory effects are consistent with an anterior-to-posterior gradient of projections, as suggested by classical tracer studies. PMID:23184972
Measuring emotion in advertising research: prefrontal brain activity.

PubMed

Silberstein, Richard B; Nield, Geoffrey E

2012-01-01

With the current interest in the role of emotion in advertising and advertising research, there has been an increasing interest in the use of various brain activity measures to access nonverbal emotional responses. One such approach relies on measuring the difference between left and right hemisphere prefrontal cortical activity to assess like and dislike. This approach is based on electroencephalography (EEG) and neuroimaging work, suggesting that the approach/withdrawal (frequently but not always associated with like/dislike) dimension of emotion is indicated by the balance of activity between the left and right prefrontal cortex. Much of this work was initiated by Richard Davidson in the early 1990s. An early study by Davidson et al. measured brain electrical activity to assess patterns of activation during the experience of happiness and disgust. The authors reported that disgust was found to be associated with increased right-sided activation in the frontal and anterior temporal regions compared with happiness. In contrast, happiness was found to be accompanied by left-sided activation in the anterior temporal region compared with disgust. Early reports suggested that frontal laterality indexes motivational valence with positive emotions (happy, like) associated with left greater than the right frontal activity and vice versa. Although these findings appear to be consistent with personality traits (e.g., optimism pessimism), state changes in frontal laterality appears to index approach withdraw rather than emotional valence. Interestingly, the behavioral and motivational correlates of prefrontal asymmetric activity are not restricted to humans or even primates but have been observed in numerous species such as birds and fish (see [4]). Henceforth, we use the term motivational valence (MV) rather than the more cumbersome term approach withdraw.
On the Acoustics of Emotion in Audio: What Speech, Music, and Sound have in Common.

PubMed

Weninger, Felix; Eyben, Florian; Schuller, Björn W; Mortillaro, Marcello; Scherer, Klaus R

2013-01-01

WITHOUT DOUBT, THERE IS EMOTIONAL INFORMATION IN ALMOST ANY KIND OF SOUND RECEIVED BY HUMANS EVERY DAY: be it the affective state of a person transmitted by means of speech; the emotion intended by a composer while writing a musical piece, or conveyed by a musician while performing it; or the affective state connected to an acoustic event occurring in the environment, in the soundtrack of a movie, or in a radio play. In the field of affective computing, there is currently some loosely connected research concerning either of these phenomena, but a holistic computational model of affect in sound is still lacking. In turn, for tomorrow's pervasive technical systems, including affective companions and robots, it is expected to be highly beneficial to understand the affective dimensions of "the sound that something makes," in order to evaluate the system's auditory environment and its own audio output. This article aims at a first step toward a holistic computational model: starting from standard acoustic feature extraction schemes in the domains of speech, music, and sound analysis, we interpret the worth of individual features across these three domains, considering four audio databases with observer annotations in the arousal and valence dimensions. In the results, we find that by selection of appropriate descriptors, cross-domain arousal, and valence regression is feasible achieving significant correlations with the observer annotations of up to 0.78 for arousal (training on sound and testing on enacted speech) and 0.60 for valence (training on enacted speech and testing on music). The high degree of cross-domain consistency in encoding the two main dimensions of affect may be attributable to the co-evolution of speech and music from multimodal affect bursts, including the integration of nature sounds for expressive effects.
Event-related potential correlates of emotional orthographic priming.

PubMed

Faïta-Aïnseba, Frédérique; Gobin, Pamela; Bouaffre, Sarah; Mathey, Stéphanie

2012-09-12

Event-related potentials were used to explore the underlying mechanisms of masked orthographic priming and to determine whether the emotional valence of a word neighbor prime affects target processing in a lexical decision task. The results showed that the N200 and N400 amplitudes were modified by orthographic priming, which also varied with the emotional valence of the neighbors. These findings provide new evidence that the N400 component is sensitive to orthographic priming and further suggest that the affective content of the neighbor influences target word processing.
DOE Office of Scientific and Technical Information (OSTI.GOV)

Nelson, A. J.; Voss, L. F.; Beck, P. R.

We subjected device-grade TlBr to various chemical treatments used in room temperature radiation detector fabrication to determine the resulting surface composition and electronic structure. As-polished TlBr was treated separately with HCl, SOCl 2, Br:MeOH and HF solutions. High-resolution photoemission measurements on the valence band electronic structure and Tl 4f, Br 3d, Cl 2p and S 2p core lines were used to evaluate surface chemistry and shallow heterojunction formation. Surface chemistry and valence band electronic structure were correlated with the goal of optimizing the long-term stability and radiation response.
Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory.

PubMed

Myhre, Rolf H; Coriani, Sonia; Koch, Henrik

2016-06-14

Core excited states are challenging to calculate, mainly because they are embedded in a manifold of high-energy valence-excited states. However, their locality makes their determination ideal for local correlation methods. In this paper, we demonstrate the performance of multilevel coupled cluster theory in computing core spectra both within the core-valence separated and the asymmetric Lanczos implementations of coupled cluster linear response theory. We also propose a visualization tool to analyze the excitations using the difference between the ground-state and excited-state electron densities.

Presentation-order effects for aesthetic stimulus preference.

PubMed

Englund, Mats P; Hellström, Åke

2012-10-01

For preference comparisons of paired successive musical excerpts, Koh (American Journal of Psychology, 80, 171-185, 1967) found time-order effects (TOEs) that correlated negatively with stimulus valence-the first (vs. the second) of two unpleasant (vs. two pleasant) excerpts tended to be preferred. We present three experiments designed to investigate whether valence-level-dependent order effects for aesthetic preference (a) can be accounted for using Hellström's (e.g., Journal of Experimental Psychology: Human Perception and Performance, 5, 460-477, 1979) sensation-weighting (SW) model, (b) can be generalized to successive and to simultaneous visual stimuli, and (c) vary, in accordance with the stimulus weighting, with interstimulus interval (ISI; for successive stimuli) or stimulus duration (for simultaneous stimuli). Participants compared paired successive jingles (Exp. 1), successive color patterns (Exp. 2), and simultaneous color patterns (Exp. 3), selecting the preferred stimulus. The results were well described by the SW model, which provided a better fit than did two extended versions of the Bradley-Terry-Luce model. Experiments 1 and 2 revealed higher weights for the second stimulus than for the first, and negatively valence-level-dependent TOEs. In Experiment 3, there was no laterality effect on the stimulus weighting and no valence-level-dependent space-order effects (SOEs). In terms of the SW model, the valence-level-dependent TOEs can be explained as a consequence of differential stimulus weighting in combination with stimulus valence varying from low to high, and the absence of valence-level-dependent SOEs as a consequence of the absence of differential weighting. For successive stimuli, there were no important effects of ISI on weightings and TOEs, and, for simultaneous stimuli, duration had only a small effect on the weighting.
PRECIPITATION METHOD OF SEPARATION OF NEPTUNIUM

DOEpatents

Magnusson, L.B.

1958-07-01

A process is described for the separation of neptunium from plutonium in an aqueous solution containing neptunium ions in a valence state not greater than +4, plutonium ioms in a valence state not greater than +4, and sulfate ions. The Process consists of adding hypochlorite ions to said solution in order to preferentially oxidize the neptunium and then adding lanthanum ions and fluoride ions to form a precipitate of LaF/sub 3/ carrying the plutonium, and thereafter separating the supernatant solution from the precipitate.
Structure-property relationships in cubic cuprous iodide: A novel view on stability, chemical bonding, and electronic properties

NASA Astrophysics Data System (ADS)

Pishtshev, A.; Karazhanov, S. Zh.

2017-02-01

Based on the combination of density functional theory and theory-group methods, we performed systematic modeling of γ-CuI structural design at the atomistic level. Being started from the metallic copper lattice, we treated a crystal assembly as a stepwise iodination process characterized in terms of a sequence of intermediate lattice geometries. These geometries were selected and validated via screening of possible structural transformations. The genesis of chemical bonding was studied for three structural transformations by analyzing the relevant changes in the topology of valence electron densities. We determined structural trends driven by metal-ligand coupling. This allowed us to suggest the improved scenario of chemical bonding in γ-CuI. In particular, the unconventional effect of spatial separation of metallic and covalent interactions was found to be very important with respect to the preferred arrangements of valence electrons in the iodination process. We rigorously showed that useful electronic and optical properties of γ-CuI originate from the combination of two separated bonding patterns—strong covalency established in I-Cu tetrahedral connections and noncovalent interactions of copper cores is caused by the 3d10 closed-shell electron configurations. The other finding of ours is that the self-consistency of the GW calculations is crucial for correctly determining the dynamic electronic correlations in γ-CuI. Detail reinvestigation of the quasi-particle energy structure by means of the self-consistent GW approach allowed us to explain how p-type electrical conductivity can be engineered in the material.
Chemical and valence reconstruction at the surface of SmB6 revealed by means of resonant soft x-ray reflectometry

NASA Astrophysics Data System (ADS)

Zabolotnyy, V. B.; Fürsich, K.; Green, R. J.; Lutz, P.; Treiber, K.; Min, Chul-Hee; Dukhnenko, A. V.; Shitsevalova, N. Y.; Filipov, V. B.; Kang, B. Y.; Cho, B. K.; Sutarto, R.; He, Feizhou; Reinert, F.; Inosov, D. S.; Hinkov, V.

2018-05-01

Samarium hexaboride (SmB6), a Kondo insulator with mixed valence, has recently attracted much attention as a possible host for correlated topological surface states. Here, we use a combination of x-ray absorption and reflectometry techniques, backed up with a theoretical model for the resonant M4 ,5 absorption edge of Sm and photoemission data, to establish laterally averaged chemical and valence depth profiles at the surface of SmB6. We show that upon cleaving, the highly polar (001) surface of SmB6 undergoes substantial chemical and valence reconstruction, resulting in boron termination and a Sm3 + dominated subsurface region. Whereas at room temperature, the reconstruction occurs on a timescale of less than 2 h, it takes about 24 h below 50 K. The boron termination is eventually established, irrespective of the initial termination. Our findings reconcile earlier depth resolved photoemission and scanning tunneling spectroscopy studies performed at different temperatures and are important for better control of surface states in this system.
Metal-metal coupling elements of mixed-valence pentaammineruthenium dimers: The hole-transfer superexchange case

NASA Astrophysics Data System (ADS)

Naklicki, M. L.; Evans, C. E. B.; Crutchley, R. J.

1997-03-01

The extent of metal-metal coupling in the mixed-valence complexes [Ru(NH 3) 52(μ-L)] 3+], where L is 2,5-dimethyl-(Me 2dicyd 2-), 2,5-dichloro- (Cl 2dicyd 2-), 2,3,5,6-tetrachloro- (Cl 4dicyd 2-) or unsubstituted (dicyd 2-) 1,4-dicyanamidobenzene dianion, was evaluated by comparing theoretical values of metal-metal coupling elements with estimates of the free energy of resonance exchange which were derived from the free energies of comproportionation. Poor agreement was found with the Hush model; however, an excellent correlation was seen with the model of Creutz, Newton and Sutin (CNS). It would appear that the CNS model is remarkably successful in describing the extent of metal-metal coupling for the strongly coupled valence trapped complexes of this study.
Imaging of the outer valence orbitals of CO by electron momentum spectroscopy — Comparison with high level MRSD-CI and DFT calculations

NASA Astrophysics Data System (ADS)

Fan, X. W.; Chen, X. J.; Zhou, S. J.; Zheng, Y.; Brion, C. E.; Frey, R.; Davidson, E. R.

1997-09-01

A newly constructed energy dispersive multichannel electron momentum spectrometer has been used to image the electron density of the outer valence orbitals of CO with high precision. Binding energy spectra are obtained at a coincidence energy resolution of 1.2 eV fwhm. The measured electron density profiles in momentum space for the outer valence orbitals of CO are compared with cross sections calculated using SCF wavefunctions with basis sets of varying complexity up to near-Hartree-Fock limit in quality. The effects of correlation and electronic relaxation on the calculated momentum profiles are investigated using large MRSD-CI calculations of the full ion-neutral overlap distributions, as well as large basis set DFT calculations with local and non-local (gradient corrected) functionals.
On framing effects in decision making: linking lateral versus medial orbitofrontal cortex activation to choice outcome processing.

PubMed

Windmann, Sabine; Kirsch, Peter; Mier, Daniela; Stark, Rudolf; Walter, Bertram; Güntürkün, Onur; Vaitl, Dieter

2006-07-01

Two correlates of outcome processing in the orbitofrontal cortex (OFC) have been proposed in the literature: One hypothesis suggests that the lateral/medial division relates to representation of outcome valence (negative vs. positive), and the other suggests that the medial OFC maintains steady stimulus-outcome associations, whereas the lateral OFC represents changing (unsteady) outcomes to prepare for response shifts. These two hypotheses were contrasted by comparing the original with the inverted version of the Iowa Gambling Task in an event-related functional magnetic resonance imaging experiment. Results showed (1) that (caudo) lateral OFC was indeed sensitive to the steadiness of the outcomes and not merely to outcome valence and (2) that the original and the inverted tasks, although both designed to measure sensitivity for future outcomes, were not equivalent as they enacted different behaviors and brain activation patterns. Results are interpreted in terms of Kahneman and Tversky's prospect theory suggesting that cognitions and decisions are biased differentially when probabilistic future rewards are weighed against consistent punishments relative to the opposite scenario [Kahneman, D., & Tversky, A. Choices, values, and frames. American Psychologist, 39, 341-350, 1984]. Specialized processing of unsteady rewards (involving caudolateral OFC) may have developed during evolution in support of goal-related thinking, prospective planning, and problem solving.
Anticipation of high arousal aversive and positive movie clips engages common and distinct neural substrates

PubMed Central

Carlson, Joshua M.; Rubin, Denis; Cha, Jiook; Mujica-Parodi, Lilianne

2015-01-01

The neural correlates of anxious anticipation have been primarily studied with aversive and neutral stimuli. In this study, we examined the effect of valence on anticipation by using high arousal aversive and positive stimuli and a condition of uncertainty (i.e. either positive or aversive). The task consisted of predetermined cues warning participants of upcoming aversive, positive, ‘uncertain’ (either aversive or positive) and neutral movie clips. Anticipation of all affective clips engaged common regions including the anterior insula, dorsal anterior cingulate cortex, thalamus, caudate, inferior parietal and prefrontal cortex that are associated with emotional experience, sustained attention and appraisal. In contrast, the nucleus accumbens and medial prefrontal cortex, regions implicated in reward processing, were selectively engaged during anticipation of positive clips (depicting sexually explicit content) and the mid-insula, which has been linked to processing aversive stimuli, was selectively engaged during anticipation of aversive clips (depicting graphic medical procedures); these three areas were also activated during anticipation of ‘uncertain’ clips reflecting a broad preparatory response for both aversive and positive stimuli. These results suggest that a common circuitry is recruited in anticipation of affective clips regardless of valence, with additional areas preferentially engaged depending on whether expected stimuli are negative or positive. PMID:24984958
Charge versus orbital-occupancy ordering in manganites

NASA Astrophysics Data System (ADS)

Luo, Weidong; Varela, Maria; Tao, Jing; Pennycook, Stephen J.; Pantelides, Sokrates T.

2006-03-01

It is generally assumed that density-functional theory (DFT) in the local-spin-density approximation (LSDA) or the generalized- gradient approximation (GGA) is not adequate to describe mixed- valence manganites. Here we report benchmark DFT/GGA calculations for the ground-state structural, electronic and magnetic properties for both undoped and doped CaMnO3 and find the results to be in excellent agreement with available data, including new atomic-resolution Z-contrast imaging and electron-energy loss spectra. More specifically, we found that the DFT results predict two inequivalent Mn atoms in both 0.33 and 0.5 electron-doped CaMnO3, in agreement with experimental evidence of Mn^+3/Mn^+4 oxidation state ordering. The inequivalent Mn atoms are marked by their distinctive orbital occupancies, dissimilar local Jahn-Teller distortion and different magnetic moments from DFT calculations. We also show that the spherically integrated charges associated with the two inequivalent Mn atoms are the same, and they are actually the same as in the Mn metal. This charge neutrality with different orbital occupancies is the result of self-consistency and atomic relaxations in the crystal. We conclude that DFT without additional correlations can account for the observed properties of oxidation-state ordering in this system. The impact of the results on other mixed-valence systems will be discussed.
Medial cortex activity, self-reflection and depression.

PubMed

Johnson, Marcia K; Nolen-Hoeksema, Susan; Mitchell, Karen J; Levin, Yael

2009-12-01

Using functional magnetic resonance imaging, we investigated neural activity associated with self-reflection in depressed [current major depressive episode (MDE)] and healthy control participants, focusing on medial cortex areas previously shown to be associated with self-reflection. Both the MDE and healthy control groups showed greater activity in anterior medial cortex (medial frontal gyrus, anterior cingulate gyrus) when cued to think about hopes and aspirations compared with duties and obligations, and greater activity in posterior medial cortex (precuneus, posterior cingulate) when cued to think about duties and obligations (Experiment 1). However, the MDE group showed less activity than controls in the same area of medial frontal cortex when self-referential cues were more ambiguous with respect to valence (Experiment 2), and less deactivation in a non-self-referential condition in both experiments. Furthermore, individual differences in rumination were positively correlated with activity in both anterior and posterior medial cortex during non-self-referential conditions. These results provide converging evidence for a dissociation of anterior and posterior medial cortex depending on the focus of self-relevant thought. They also provide neural evidence consistent with behavioral findings that depression is associated with disruption of positively valenced thoughts in response to ambiguous cues, and difficulty disengaging from self-reflection when it is appropriate to do so.
Medial cortex activity, self-reflection and depression

PubMed Central

Nolen-Hoeksema, Susan; Mitchell, Karen J.; Levin, Yael

2009-01-01

Using functional magnetic resonance imaging, we investigated neural activity associated with self-reflection in depressed [current major depressive episode (MDE)] and healthy control participants, focusing on medial cortex areas previously shown to be associated with self-reflection. Both the MDE and healthy control groups showed greater activity in anterior medial cortex (medial frontal gyrus, anterior cingulate gyrus) when cued to think about hopes and aspirations compared with duties and obligations, and greater activity in posterior medial cortex (precuneus, posterior cingulate) when cued to think about duties and obligations (Experiment 1). However, the MDE group showed less activity than controls in the same area of medial frontal cortex when self-referential cues were more ambiguous with respect to valence (Experiment 2), and less deactivation in a non-self-referential condition in both experiments. Furthermore, individual differences in rumination were positively correlated with activity in both anterior and posterior medial cortex during non-self-referential conditions. These results provide converging evidence for a dissociation of anterior and posterior medial cortex depending on the focus of self-relevant thought. They also provide neural evidence consistent with behavioral findings that depression is associated with disruption of positively valenced thoughts in response to ambiguous cues, and difficulty disengaging from self-reflection when it is appropriate to do so. PMID:19620180
The Motivational Salience of Faces Is Related to Both Their Valence and Dominance.

PubMed

Wang, Hongyi; Hahn, Amanda C; DeBruine, Lisa M; Jones, Benedict C

2016-01-01

Both behavioral and neural measures of the motivational salience of faces are positively correlated with their physical attractiveness. Whether physical characteristics other than attractiveness contribute to the motivational salience of faces is not known, however. Research with male macaques recently showed that more dominant macaques' faces hold greater motivational salience. Here we investigated whether dominance also contributes to the motivational salience of faces in human participants. Principal component analysis of third-party ratings of faces for multiple traits revealed two orthogonal components. The first component ("valence") was highly correlated with rated trustworthiness and attractiveness. The second component ("dominance") was highly correlated with rated dominance and aggressiveness. Importantly, both components were positively and independently related to the motivational salience of faces, as assessed from responses on a standard key-press task. These results show that at least two dissociable components underpin the motivational salience of faces in humans and present new evidence for similarities in how humans and non-human primates respond to facial cues of dominance.
Nucleon correlations and the structure of Zn 41 30 71

DOE PAGES

Bottoni, Simone; Zhu, S.; Janssens, R. V. F.; ...

2017-11-06

Here, the structure of 71Zn was investigated by one-neutron transfer and heavy-ion induced complex (deep-inelastic) reactions using the GRETINA-CHICO2 and the Gammasphere setups, respectively. The observed inversion between the 9/2 + and 1/2 – states is explained in terms of the role of neutron pairing correlations. Non-collective sequences of levels were delineated above the 9/2 + isomeric state. These are interpreted as being associated with a modest oblate deformation in the framework of Monte-Carlo shell-model calculations carried out with the A3DA-m Hamiltonian in the pfg 9/2d 5/2 valence space. Similarities with the structure of 68 28Ni 40 were observed andmore » the shape-coexistence mechanism in the N = 40 region of neutron-rich nuclei is discussed in terms of the so-called Type-II shell evolution, with an emphasis on proton–neutron correlations between valence nucleons, especially those involving the shape-driving g 9/2 neutron orbital.« less
Nucleon correlations and the structure of 41 30 71Zn

NASA Astrophysics Data System (ADS)

Bottoni, S.; Zhu, S.; Janssens, R. V. F.; Carpenter, M. P.; Tsunoda, Y.; Otsuka, T.; Macchiavelli, A. O.; Cline, D.; Wu, C. Y.; Ayangeakaa, A. D.; Bucher, B.; Buckner, M. Q.; Campbell, C. M.; Chiara, C. J.; Crawford, H. L.; Cromaz, M.; David, H. M.; Fallon, P.; Gade, A.; Greene, J. P.; Harker, J.; Hayes, A. B.; Hoffman, C. R.; Kay, B. P.; Korichi, A.; Lauritsen, T.; Sethi, J.; Seweryniak, D.; Walters, W. B.; Weisshaar, D.; Wiens, A.

2017-12-01

The structure of 71Zn was investigated by one-neutron transfer and heavy-ion induced complex (deep-inelastic) reactions using the GRETINA-CHICO2 and the Gammasphere setups, respectively. The observed inversion between the 9/2+ and 1/2- states is explained in terms of the role of neutron pairing correlations. Non-collective sequences of levels were delineated above the 9/2+ isomeric state. These are interpreted as being associated with a modest oblate deformation in the framework of Monte-Carlo shell-model calculations carried out with the A3DA-m Hamiltonian in the pfg9/2d5/2 valence space. Similarities with the structure of 40,28,68Ni were observed and the shape-coexistence mechanism in the N = 40 region of neutron-rich nuclei is discussed in terms of the so-called Type-II shell evolution, with an emphasis on proton-neutron correlations between valence nucleons, especially those involving the shape-driving g9/2 neutron orbital.
Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach.

PubMed

Bistoni, Giovanni; Riplinger, Christoph; Minenkov, Yury; Cavallo, Luigi; Auer, Alexander A; Neese, Frank

2017-07-11

The validity of the main approximations used in canonical and domain based pair natural orbital coupled cluster methods (CCSD(T) and DLPNO-CCSD(T), respectively) in standard chemical applications is discussed. In particular, we investigate the dependence of the results on the number of electrons included in the correlation treatment in frozen-core (FC) calculations and on the main threshold governing the accuracy of DLPNO all-electron (AE) calculations. Initially, scalar relativistic orbital energies for the ground state of the atoms from Li to Rn in the periodic table are calculated. An energy criterion is used for determining the orbitals that can be excluded from the correlation treatment in FC coupled cluster calculations without significant loss of accuracy. The heterolytic dissociation energy (HDE) of a series of metal compounds (LiF, NaF, AlF 3 , CaF 2 , CuF, GaF 3 , YF 3 , AgF, InF 3 , HfF 4 , and AuF) is calculated at the canonical CCSD(T) level, and the dependence of the results on the number of correlated electrons is investigated. Although for many of the studied reactions subvalence correlation effects contribute significantly to the HDE, the use of an energy criterion permits a conservative definition of the size of the core, allowing FC calculations to be performed in a black-box fashion while retaining chemical accuracy. A comparison of the CCSD and the DLPNO-CCSD methods in describing the core-core, core-valence, and valence-valence components of the correlation energy is given. It is found that more conservative thresholds must be used for electron pairs containing at least one core electron in order to achieve high accuracy in AE DLPNO-CCSD calculations relative to FC calculations. With the new settings, the DLPNO-CCSD method reproduces canonical CCSD results in both AE and FC calculations with the same accuracy.
Static Holes in Geometrically Frustrated Bow Tie Ladder

NASA Astrophysics Data System (ADS)

Martins, George; Brenig, Wolfram

2007-03-01

Doping of the geometrically frustrated bow-tie spin ladder with static holes is investigated by a complementary approach using exact diagonalization and hard-core quantum dimers. Results for the thermodynamics in the undoped case, the singlet density of states, the hole-binding energy, and the spin correlations will be presented. We find that the static holes polarize their vicinity by a localization of singlets in order to reduce the frustration. As a consequence the singlet polarization cloud induces short range repulsive forces between the holes with oscillatory longer range behavior. For those systems we have studied, most results for the quantum dimer approach are found to be qualitatively if not quantitatively in agreement with exact diagonalization. The ground state of the undoped system is non-degenerate with translationally invariant nearest-neighbor spin correlations up to a few unit cells, which is consistent with a spin liquid state or a valence bond crystal with very large unit cell. C. Waldtmann, A. Kreutzmann, U. Schollwock, K. Maisinger, and H.-U. Everts, Phys. Rev. B 62, 9472 (2000).
Electronic and spectroscopic characterizations of SNP isomers

NASA Astrophysics Data System (ADS)

Trabelsi, Tarek; Al Mogren, Muneerah Mogren; Hochlaf, Majdi; Francisco, Joseph S.

2018-02-01

High-level ab initio electronic structure calculations were performed to characterize SNP isomers. In addition to the known linear SNP, cyc-PSN, and linear SPN isomers, we identified a fourth isomer, linear PSN, which is located ˜2.4 eV above the linear SNP isomer. The low-lying singlet and triplet electronic states of the linear SNP and SPN isomers were investigated using a multi-reference configuration interaction method and large basis set. Several bound electronic states were identified. However, their upper rovibrational levels were predicted to pre-dissociate, leading to S + PN, P + NS products, and multi-step pathways were discovered. For the ground states, a set of spectroscopic parameters were derived using standard and explicitly correlated coupled-cluster methods in conjunction with augmented correlation-consistent basis sets extrapolated to the complete basis set limit. We also considered scalar and core-valence effects. For linear isomers, the rovibrational spectra were deduced after generation of their 3D-potential energy surfaces along the stretching and bending coordinates and variational treatments of the nuclear motions.
Attitudes without Objects: Evidence for a Dispositional Attitude, its Measurement, and its Consequences

PubMed Central

Hepler, Justin; Albarracin, Dolores

2013-01-01

We hypothesized that individuals may differ in the dispositional tendency to have positive versus negative attitudes, a trait termed the Dispositional Attitude. Across four studies, we developed a 16-item Dispositional Attitude Measure (DAM) and investigated its internal consistency, test-retest reliability, factor structure, convergent validity, discriminant validity, and predictive validity. DAM scores were (a) positively correlated with positive affect traits, curiosity-related traits, and individual pre-existing attitudes, (b) negatively correlated with negative affect traits, and (c) uncorrelated with theoretically unrelated traits. Dispositional attitudes also significantly predicted the valence of novel attitudes while controlling for theoretically relevant traits (such as the big-five and optimism). The dispositional attitude construct represents a new perspective in which attitudes are not simply a function of the properties of the stimuli under consideration, but are also a function of the properties of the evaluator. We discuss the intriguing implications of dispositional attitudes for many areas of research, including attitude formation, persuasion, and behavior prediction. PMID:23586409
Attitudes without objects: evidence for a dispositional attitude, its measurement, and its consequences.

PubMed

Hepler, Justin; Albarracín, Dolores

2013-06-01

We hypothesized that individuals may differ in the dispositional tendency to have positive vs. negative attitudes, a trait termed the dispositional attitude. Across 4 studies, we developed a 16-item Dispositional Attitude Measure (DAM) and investigated its internal consistency, test-retest reliability, factor structure, convergent validity, discriminant validity, and predictive validity. DAM scores were (a) positively correlated with positive affect traits, curiosity-related traits, and individual preexisting attitudes; (b) negatively correlated with negative affect traits; and (c) uncorrelated with theoretically unrelated traits. Dispositional attitudes also significantly predicted the valence of novel attitudes while controlling for theoretically relevant traits (such as the Big 5 and optimism). The dispositional attitude construct represents a new perspective in which attitudes are not simply a function of the properties of the stimuli under consideration, but are also a function of the properties of the evaluator. We discuss the intriguing implications of dispositional attitudes for many areas of research, including attitude formation, persuasion, and behavior prediction. PsycINFO Database Record (c) 2013 APA, all rights reserved.
Autonomic arousal and learning in Web-based simulation: a feasibility study.

PubMed

Gorrindo, Tristan; Chevalier, Lydia; Goldfarb, Elizabeth; Hoeppner, Bettina B; Birnbaum, Robert J

2014-01-01

Autonomic arousal is an important component of understanding learning as it is related to cognitive effort, attention, and emotional arousal. Currently, however, little is known about its relationship to online education. We conducted a study to determine the feasibility of measuring autonomic arousal and engagement in online continuing medical education (CME). Using the Computer Simulation Assessment Tool (CSAT) platform, health care providers were randomly assigned to either high- or low-valence versions of a Web-based simulation on risk assessment for a returning veteran. Data were collected on participants' actions within the simulation, self-reported cognitive engagement, knowledge retention, and autonomic arousal measured using galvanic skin response (GSR). Participants in the high-valence condition (n = 7) chose a lower percentage of critical actions (M = 79.2, SD = 4.2) than participants in the low valence (n = 8) condition (M = 83.9, SD = 3.6, t(1,14) = 2.44, p = .03). While not statistically significant, high-valence participants reported higher cognitive engagement. Participants in the high-valence condition showed a larger increase in physiologic arousal when comparing mean tonic GSR during the orientation simulation to the study simulation (high-valence mean difference = 4.21 μS, SD = 1.23 vs low-valence mean difference = 1.64 μS, SD = 2.32, t(1,13) = -2.62, p = .01). In addition to being consistent with previous engagement research, this experiment functioned as a feasibility study for measuring autonomic arousal in online CME. The current study provides a framework for future studies, which may use neurophysiology to identify the critical autonomic and engagement components associated with effective online learning. © 2014 The Alliance for Continuing Education in the Health Professions, the Society for Academic Continuing Medical Education, and the Council on Continuing Medical Education, Association for Hospital Medical Education.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hill, J. Grant, E-mail: grant.hill@sheffield.ac.uk, E-mail: kipeters@wsu.edu; Peterson, Kirk A., E-mail: grant.hill@sheffield.ac.uk, E-mail: kipeters@wsu.edu

New correlation consistent basis sets, cc-pVnZ-PP-F12 (n = D, T, Q), for all the post-d main group elements Ga–Rn have been optimized for use in explicitly correlated F12 calculations. The new sets, which include not only orbital basis sets but also the matching auxiliary sets required for density fitting both conventional and F12 integrals, are designed for correlation of valence sp, as well as the outer-core d electrons. The basis sets are constructed for use with the previously published small-core relativistic pseudopotentials of the Stuttgart-Cologne variety. Benchmark explicitly correlated coupled-cluster singles and doubles with perturbative triples [CCSD(T)-F12b] calculations of themore » spectroscopic properties of numerous diatomic molecules involving 4p, 5p, and 6p elements have been carried out and compared to the analogous conventional CCSD(T) results. In general the F12 results obtained with a n-zeta F12 basis set were comparable to conventional aug-cc-pVxZ-PP or aug-cc-pwCVxZ-PP basis set calculations obtained with x = n + 1 or even x = n + 2. The new sets used in CCSD(T)-F12b calculations are particularly efficient at accurately recovering the large correlation effects of the outer-core d electrons.« less
Emotion processing in the aging brain is modulated by semantic elaboration

PubMed Central

Ritchey, Maureen; Bessette-Symons, Brandy; Hayes, Scott M.; Cabeza, Roberto

2010-01-01

The neural correlates of emotion processing have been shown to vary with age: older adults (OAs) exhibit increased frontal activations and, under some circumstances, decreased amygdala activations relative to young adults (YAs) during emotion processing. Some of these differences are additionally modulated by valence, with age-related biases toward positive versus negative stimuli, and are thought to depend on OAs’ capacity for controlled elaboration. However, the role of semantic elaboration in mediating valence effects in the aging brain has not yet been explicitly tested. In the present study, YAs and OAs were scanned while they viewed negative, neutral, and positive pictures during either a deep, elaborative task or a shallow, perceptual task. FMRI results reveal that emotion-related activity in the amygdala is preserved in aging and insensitive to elaboration demands. This study provides novel evidence that differences in valence processing are modulated by elaboration: relative to YAs, OAs show enhanced activity in the medial prefrontal cortex (PFC) and ventrolateral PFC in response to positive versus negative stimuli, but only during elaborative processing. These positive valence effects are predicted by individual differences in executive function in OAs for the deep but not shallow task. Finally, psychophysiological interaction analyses reveal age effects on valence-dependent functional connectivity between medial PFC and ventral striatum, as well as age and task effects on medial PFC-retrosplenial cortex interactions. Altogether, these findings provide support for the hypothesis that valence shifts in the aging brain are mediated by controlled processes such as semantic elaboration, self-referential processing, and emotion regulation. PMID:20869375
Electronic origin of strain effects on solute stabilities in iron

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Wei; Li, Xiangyan; Xu, Yichun, E-mail: xuyichun@issp.ac.cn, E-mail: csliu@issp.ac.cn

2016-08-21

Nonuniform strain fields might induce the segregation of alloying solutes and ultimately lead to the mechanical performance degradation of body-centered-cubic (bcc) Fe based steels serving in extreme environments, which is worthy of investigation. In this paper, two typical volume-conserving strains, shear strain (SS) and normal strain (NS), are proposed to investigate the strain effects on solute stabilities in bcc iron by first-principles calculations. For solutes in each transition metal group, the calculated substitution energy change due to SS exhibits a linear dependence on the valence d radius of the solutes, and the slope decreases in an exponential manner as amore » function of the absolute difference between the Watson's electronegativity of iron and the averaged value of each transition metal group. This regularity is attributed to the Pauli repulsion between the solutes and the nearest neighboring Fe ions modulated by the hybridization of valence d bands and concluded to be originated from the characteristics of valence d bonding between the transition-metal solutes and Fe ions under SS. For main-group and post transition-metal solutes, the considerable drop of substitution energy change due to NS is concluded to be originated from the low-energy side shift of the widened valence s and p bands of the solutes. Our results indicate that the stabilities of substitutional solutes in iron under volume-conserving strain directly correlate with the intrinsic properties of the alloying elements, such as the valence d radius and occupancy, having or not having valence s and p bands.« less
Emotion processing in the aging brain is modulated by semantic elaboration.

PubMed

Ritchey, Maureen; Bessette-Symons, Brandy; Hayes, Scott M; Cabeza, Roberto

2011-03-01

The neural correlates of emotion processing have been shown to vary with age: older adults (OAs) exhibit increased frontal activations and, under some circumstances, decreased amygdala activations relative to young adults (YAs) during emotion processing. Some of these differences are additionally modulated by valence, with age-related biases toward positive versus negative stimuli, and are thought to depend on OAs' capacity for controlled elaboration. However, the role of semantic elaboration in mediating valence effects in the aging brain has not yet been explicitly tested. In the present study, YAs and OAs were scanned while they viewed negative, neutral, and positive pictures during either a deep, elaborative task or a shallow, perceptual task. fMRI results reveal that emotion-related activity in the amygdala is preserved in aging and insensitive to elaboration demands. This study provides novel evidence that differences in valence processing are modulated by elaboration: relative to YAs, OAs show enhanced activity in the medial prefrontal cortex (PFC) and ventrolateral PFC in response to positive versus negative stimuli, but only during elaborative processing. These positive valence effects are predicted by individual differences in executive function in OAs for the deep but not shallow task. Finally, psychophysiological interaction analyses reveal age effects on valence-dependent functional connectivity between medial PFC and ventral striatum, as well as age and task effects on medial PFC-retrosplenial cortex interactions. Altogether, these findings provide support for the hypothesis that valence shifts in the aging brain are mediated by controlled processes such as semantic elaboration, self-referential processing, and emotion regulation. Copyright © 2010 Elsevier Ltd. All rights reserved.
Solvent dynamical control of ultrafast ground state electron transfer: implications for Class II-III mixed valency.

PubMed

Lear, Benjamin J; Glover, Starla D; Salsman, J Catherine; Londergan, Casey H; Kubiak, Clifford P

2007-10-24

We relate the solvent and temperature dependence of the rates of intramolecular electron transfer (ET) of mixed valence complexes of the type {[Ru3O(OAc)6(CO)(L)]2-BL}-1, where L = pyridyl ligand and BL = pyrazine. Complexes were reduced chemically or electrochemically to obtain the mixed valence anions in seven solvents: acetonitrile, methylene chloride, dimethylformamide, tetrahydrofuran, dimethylsulfoxide, chloroform, and hexamethylphosphoramide. Rate constants for intramolecular ET were estimated by simulating the observed degree of nu(CO) IR band shape coalescence in the mixed valence state. Correlations between rate constants for ET and solvent properties including static dielectric constant, optical dielectric constant, the quantity 1/epsilonop - 1/epsilonS, microscopic solvent polarity, viscosity, cardinal rotational moments of inertia, and solvent relaxation times were examined. In the temperature study, the complexes displayed a sharp increase in the ket as the freezing points of the solvents methylene chloride and acetonitrile were approached. The solvent phase transition causes a localized-to-delocalized transition in the mixed valence ions and an acceleration in the rate of ET. This is explained in terms of decoupling the slower solvent motions involved in the frequency factor nuN which increases the value of nuN. The observed solvent and temperature dependence of the ket for these complexes is used in order to formulate a new definition for Robin-Day class II-III mixed valence compounds. Specifically, it is proposed that class II-III compounds are those for which thermodynamic properties of the solvent exert no control over ket, but the dynamic properties of the solvent still influence ket.
Correlation of molecular valence- and K-shell photoionization resonances with bond lengths

NASA Technical Reports Server (NTRS)

Sheehy, J. A.; Gil, T. J.; Winstead, C. L.; Farren, R. E.; Langhoff, P. W.

1989-01-01

The relationship between the interatomic distance and the positions of valence-shell and K-shell sigma(asterisk) photoionization resonances is investigated theoretically for the molecules C2, F2, N2, O2, CO, NO, C2H2, C2H4, C2H6, HCN, H2CO, N20, CO2, and C2N2. The results of molecular-orbital computations are presented in three-dimensional diagrams, which are shown to be similar to the wave functions of a particle in a cylindrical well, confirming the validity of free-electron molecular-orbital (FEMO) approximations for modeling the potential along the symmetry axis. FEMO orbital energies and resonance positions are found to be in good agreement with previous theoretical and experimental results. Also included is a Feshbach-Fano analysis of the relevance of virtual-valence orbitals to the appearance of single-channel resonances in molecular photoionization cross sections.
A full-dimensional potential energy surface and quantum dynamics of inelastic collision process for H2-HF

NASA Astrophysics Data System (ADS)

Yang, Dongzheng; Huang, Jing; Zuo, Junxiang; Hu, Xixi; Xie, Daiqian

2018-05-01

A full-dimensional ab initio potential energy surface for the H2-HF van der Waals complex was constructed by employing the coupled-cluster singles and doubles with noniterative inclusion of connected triples with augmented correlation-consistent polarised valence quadruple-zeta basis set plus bond functions. Using the improved coupled-states approximation including the nearest neighbor Coriolis couplings, we calculated the state-to-state scattering dynamics for pure rotational and ro-vibrational energy transfer processes. For pure rotational energy transfer, our results showed a different dynamical behavior for para-H2 and ortho-H2 in collision with hydrogen fluoride (HF), which is consistent with the previous study. Interestingly, some strong resonant peaks were presented in the cross sections for ro-vibrational energy transfer. In addition, the calculated vibrational-resolved rate constant is in agreement with the experimental results reported by Bott et al. These dynamics data can be further applied to the numerical simulation of HF chemical lasers.
A large-scale analysis of sex differences in facial expressions

PubMed Central

Kodra, Evan; el Kaliouby, Rana; LaFrance, Marianne

2017-01-01

There exists a stereotype that women are more expressive than men; however, research has almost exclusively focused on a single facial behavior, smiling. A large-scale study examines whether women are consistently more expressive than men or whether the effects are dependent on the emotion expressed. Studies of gender differences in expressivity have been somewhat restricted to data collected in lab settings or which required labor-intensive manual coding. In the present study, we analyze gender differences in facial behaviors as over 2,000 viewers watch a set of video advertisements in their home environments. The facial responses were recorded using participants’ own webcams. Using a new automated facial coding technology we coded facial activity. We find that women are not universally more expressive across all facial actions. Nor are they more expressive in all positive valence actions and less expressive in all negative valence actions. It appears that generally women express actions more frequently than men, and in particular express more positive valence actions. However, expressiveness is not greater in women for all negative valence actions and is dependent on the discrete emotional state. PMID:28422963
Odor Valence Linearly Modulates Attractiveness, but Not Age Assessment, of Invariant Facial Features in a Memory-Based Rating Task

PubMed Central

Seubert, Janina; Gregory, Kristen M.; Chamberland, Jessica; Dessirier, Jean-Marc; Lundström, Johan N.

2014-01-01

Scented cosmetic products are used across cultures as a way to favorably influence one's appearance. While crossmodal effects of odor valence on perceived attractiveness of facial features have been demonstrated experimentally, it is unknown whether they represent a phenomenon specific to affective processing. In this experiment, we presented odors in the context of a face battery with systematic feature manipulations during a speeded response task. Modulatory effects of linear increases of odor valence were investigated by juxtaposing subsequent memory-based ratings tasks – one predominantly affective (attractiveness) and a second, cognitive (age). The linear modulation pattern observed for attractiveness was consistent with additive effects of face and odor appraisal. Effects of odor valence on age perception were not linearly modulated and may be the result of cognitive interference. Affective and cognitive processing of faces thus appear to differ in their susceptibility to modulation by odors, likely as a result of privileged access of olfactory stimuli to affective brain networks. These results are critically discussed with respect to potential biases introduced by the preceding speeded response task. PMID:24874703
Emotion valence, intensity and emotion regulation in immigrants and majority members in the Netherlands.

PubMed

Stupar, Snežana; van de Vijver, Fons J R; Fontaine, Johnny R J

2015-08-01

We were interested in interethnic differences and similarities in how emotion regulation strategies (reappraisal, suppression and social sharing) can be predicted by emotion valence and intensity. The sample consisted of 389 Dutch majority members and members of five immigrant groups: 136 Turkish and Moroccan, 105 Antillean and Surinamese, 102 Indonesian, 313 Western and 150 other non-Western immigrants. In a path model with latent variables we confirmed that emotion regulation strategies were significantly and similarly related to emotion valence and intensity across the groups. Negative emotions were more reappraised and suppressed than positive emotions. Intensity was positively related to social sharing and negatively related to reappraisal and suppression. The Dutch majority group scored higher on emotion valence than Turkish and Moroccan immigrants. Also, the Dutch majority group scored lower on reappraisal than all non-Western groups, and lower on suppression than Turkish and Moroccan immigrants. We conclude that group differences reside more in mean scores on some components than in how antecedents are linked to regulation strategies. © 2014 International Union of Psychological Science.
Multidimensional Attosecond Resonant X-Ray Spectroscopy of Molecules: Lessons from the Optical Regime

PubMed Central

Mukamel, Shaul; Healion, Daniel; Zhang, Yu; Biggs, Jason D.

2013-01-01

New free-electron laser and high-harmonic generation X-ray light sources are capable of supplying pulses short and intense enough to perform resonant nonlinear time-resolved experiments in molecules. Valence-electron motions can be triggered impulsively by core excitations and monitored with high temporal and spatial resolution. We discuss possible experiments that employ attosecond X-ray pulses to probe the quantum coherence and correlations of valence electrons and holes, rather than the charge density alone, building on the analogy with existing studies of vibrational motions using femtosecond techniques in the visible regime. PMID:23245522
An ab initio global potential-energy surface for NH2(A(2)A') and vibrational spectrum of the Renner-Teller A(2)A'-X(2)A" system.

PubMed

Zhou, Shulan; Li, Zheng; Xie, Daiqian; Lin, Shi Ying; Guo, Hua

2009-05-14

A global potential-energy surface for the first excited electronic state of NH(2)(A(2)A(')) has been constructed by three-dimensional cubic spline interpolation of more than 20,000 ab initio points, which were calculated at the multireference configuration-interaction level with the Davidson correction using the augmented correlation-consistent polarized valence quadruple-zeta basis set. The (J=0) vibrational energy levels for the ground (X(2)A(")) and excited (A(2)A(')) electronic states of NH(2) were calculated on our potential-energy surfaces with the diagonal Renner-Teller terms. The results show a good agreement with the experimental vibrational frequencies of NH(2) and its isotopomers.
Testing time-dependent density functional theory with depopulated molecular orbitals for predicting electronic excitation energies of valence, Rydberg, and charge-transfer states and potential energies near a conical intersection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Shaohong L.; Truhlar, Donald G., E-mail: truhlar@umn.edu

2014-09-14

Kohn-Sham (KS) time-dependent density functional theory (TDDFT) with most exchange-correlation functionals is well known to systematically underestimate the excitation energies of Rydberg and charge-transfer excited states of atomic and molecular systems. To improve the description of Rydberg states within the KS TDDFT framework, Gaiduk et al. [Phys. Rev. Lett. 108, 253005 (2012)] proposed a scheme that may be called HOMO depopulation. In this study, we tested this scheme on an extensive dataset of valence and Rydberg excitation energies of various atoms, ions, and molecules. It is also tested on a charge-transfer excitation of NH{sub 3}-F{sub 2} and on the potentialmore » energy curves of NH{sub 3} near a conical intersection. We found that the method can indeed significantly improve the accuracy of predicted Rydberg excitation energies while preserving reasonable accuracy for valence excitation energies. However, it does not appear to improve the description of charge-transfer excitations that are severely underestimated by standard KS TDDFT with conventional exchange-correlation functionals, nor does it perform appreciably better than standard TDDFT for the calculation of potential energy surfaces.« less
Idiographic measurement of depressive thinking: development and preliminary validation of the Sentence Completion Test for Chronic Pain (SCP).

PubMed

Rusu, Adina C; Hallner, Dirk

2018-06-06

Depression is a common feature of chronic pain, but there is only limited research into the content and frequency of depressed cognitions in pain patients. This study describes the development of the Sentence Completion Test for Chronic Pain (SCP), an idiographic measure for assessing depressive thinking in chronic pain patients. The sentence completion task requires participants to finish incomplete sentences using their own words to a set of predefined stems that include negative, positive and neutral valenced self-referenced words. In addition, the stems include past, future and world stems, which reflect the theoretical negative triad typical to depression. Complete responses are coded by valence (negative, positive and neutral), pain and health-related content. A total of 89 participants were included in this study. Forty seven adult out-patients formed the depressed pain group and were compared to a non-clinical control sample of 42 healthy control participants. This study comprised several phases: (1) theory-driven generation of coding rules; (2) the development of a coding manual by a panel of experts (3) comparing reliability of coding by expert raters without the use of the coding manual and with the use of the coding manual; (4) preliminary analyses of the construct validity of the SCP. The internal consistency of the SCP was tested using the Kuder-Richardson coefficient (KR-20). Inter-rater agreement was assessed by intra-class correlations (ICC). The content and construct validity of the SCP was investigated by correlation coefficients between SCP negative completions, the Hospital Anxiety and Depression Scale (HADS) depression scores and the number of symptoms on the Structured Clinical Interview for DSM-IV-TR (SCID). As predicted for content validity, the number of SCP negative statements was significantly greater in the depressed pain group and this group also produced significantly fewer positive statements, compared to the healthy control group. The number of negative pain completions and negative health completions was significantly greater in the depressed pain group. As expected, in the depressed pain group, the correlation between SCP negatives and the HADS Depression score was r=0.60 and the correlation between SCP negatives and the number of symptoms on the SCID was r=0.56. The SCP demonstrated good content validity, internal consistency and inter-rater reliability. Uses for this measure, such as complementing questionnaire measures by an idiographic assessment of depressive thinking and generating hypotheses about key problems within a cognitive-behavioural case-formulation, are suggested.
Neural correlates of uncertain decision making: ERP evidence from the Iowa Gambling Task

PubMed Central

Cui, Ji-fang; Chen, Ying-he; Wang, Ya; Shum, David H. K.; Chan, Raymond C. K.

2013-01-01

In our daily life, it is very common to make decisions in uncertain situations. The Iowa Gambling Task (IGT) has been widely used in laboratory studies because of its good simulation of uncertainty in real life activities. The present study aimed to examine the neural correlates of uncertain decision making with the IGT. Twenty-six university students completed this study. An adapted IGT was administered to them, and the EEG data were recorded. The adapted IGT we used allowed us to analyze the choice evaluation, response selection, and feedback evaluation stages of uncertain decision making within the same paradigm. In the choice evaluation stage, the advantageous decks evoked larger P3 amplitude in the left hemisphere, while the disadvantageous decks evoked larger P3 in the right hemisphere. In the response selection stage, the response of “pass” (the card was not turned over; the participants neither won nor lost money) evoked larger negativity preceding the response compared to that of “play” (the card was turned over; the participant either won or lost money). In the feedback evaluation stage, feedback-related negativity (FRN) was only sensitive to the valence (win/loss) but not the magnitude (large/small) of the outcome, and P3 was sensitive to both the valence and the magnitude of the outcome. These results were consistent with the notion that a positive somatic state was represented in the left hemisphere and a negative somatic state was represented in the right hemisphere. There were also anticipatory ERP effects that guided the participants' responses and provided evidence for the somatic marker hypothesis with more precise timing. PMID:24298248
Effective Electrostatic Interactions Between Two Overall Neutral Surfaces with Quenched Charge Heterogeneity Over Atomic Length Scale

NASA Astrophysics Data System (ADS)

Zhou, S.

2017-12-01

Using Monte Carlo results as a reference, a classical density functional theory ( CDFT) is shown to reliably predict the forces between two heterogeneously charged surfaces immersed in an electrolyte solution, whereas the Poisson-Boltzmann ( PB) theory is demonstrated to deteriorate obviously for the same system even if the system parameters considered fall within the validity range of the PB theory in the homogeneously charged surfaces. By applying the tested CDFT, we study the effective electrostatic potential of mean force ( EPMF) between two face-face planar and hard surfaces of zero net charge on which positive and negative charges are separated and considered to present as discontinuous spots on the inside edges of the two surfaces. Main conclusions are summarized as follows: (i) strength of the EPMF in the surface charge separation case is very sensitively and positively correlated with the surface charge separation level and valency of the salt ion. Particularly, the charge separation level and the salt ion valency have a synergistic effect, which makes high limit of the EPMF strength in the surface charge separation case significantly go beyond that of the ideal homogeneously charged surface counterpart at average surface charge density similar to the average surface positive or negative charge density in the charge separation case. (ii) The surface charge distribution patterns mainly influence sign of the EPMF: symmetrical and asymmetrical patterns induce repulsive and attractive (at small distances) EPMF, respectively; but with low valency salt ions and low charge separation level the opposite may be the case. With simultaneous presence of both higher valency cation and anion, the EPMF can be repulsive at intermediate distances for asymmetrical patterns. (iii) Salt ion size has a significant impact, which makes the EPMF tend to become more and more repulsive with the ion diameter regardless of the surface charge distribution patterns and the valency of the salt ion; whereas if the 1:1 type electrolyte and the symmetrical patterns are considered, then the opposite may be the case. All of these findings can be explained self-consistently from several perspectives: an excess adsorption of the salt ions (induced by the surface charge separation) serving to raise the osmotic pressure between the plates, configuration fine-tuning in the thinner ion adsorption layer driven by the energy decrease principle, direct Coulombic interactions operating between charged objects on the two face-to-face plates involved, and net charge strength in the ion adsorption layer responsible for the net electrostatic repulsion.
Neural activity, neural connectivity, and the processing of emotionally valenced information in older adults: links with life satisfaction.

PubMed

Waldinger, Robert J; Kensinger, Elizabeth A; Schulz, Marc S

2011-09-01

This study examines whether differences in late-life well-being are linked to how older adults encode emotionally valenced information. Using fMRI with 39 older adults varying in life satisfaction, we examined how viewing positive and negative images would affect activation and connectivity of an emotion-processing network. Participants engaged most regions within this network more robustly for positive than for negative images, but within the PFC this effect was moderated by life satisfaction, with individuals higher in satisfaction showing lower levels of activity during the processing of positive images. Participants high in satisfaction showed stronger correlations among network regions-particularly between the amygdala and other emotion processing regions-when viewing positive, as compared with negative, images. Participants low in satisfaction showed no valence effect. Findings suggest that late-life satisfaction is linked with how emotion-processing regions are engaged and connected during processing of valenced information. This first demonstration of a link between neural recruitment and late-life well-being suggests that differences in neural network activation and connectivity may account for the preferential encoding of positive information seen in some older adults.
Impact of Fe doping on the electronic structure of SrTiO3 thin films determined by resonant photoemission

NASA Astrophysics Data System (ADS)

Kubacki, J.; Kajewski, D.; Goraus, J.; Szot, K.; Koehl, A.; Lenser, Ch.; Dittmann, R.; Szade, J.

2018-04-01

Epitaxial thin films of Fe doped SrTiO3 have been studied by the use of resonant photoemission. This technique allowed us to identify contributions of the Fe and Ti originating electronic states to the valence band. Two valence states of iron Fe2+ and Fe3+, detected on the base of x-ray absorption studies spectra, appeared to form quite different contributions to the valence band of SrTiO3. The electronic states within the in-gap region can be attributed to Fe and Ti ions. The Fe2+ originating states which can be connected to the presence of oxygen vacancies form a broad band reaching binding energies of about 0.5 eV below the conduction band, while Fe3+ states form in the gap a sharp feature localized just above the top of the valence band. These structures were also confirmed by calculations performed with the use of the FP-LAPW/APW+lo method including Coulomb correlations within the d shell. It has been shown that Fe doping induced Ti originating states in the energy gap which can be related to the hybridization of Ti and Fe 3d orbitals.
Model potentials for main group elements Li through Rn

NASA Astrophysics Data System (ADS)

Sakai, Yoshiko; Miyoshi, Eisaku; Klobukowski, Mariusz; Huzinaga, Sigeru

1997-05-01

Model potential (MP) parameters and valence basis sets were systematically determined for the main group elements Li through Rn. For alkali and alkaline-earth metal atoms, the outermost core (n-1)p electrons were treated explicitly together with the ns valence electrons. For the remaining atoms, only the valence ns and np electrons were treated explicitly. The major relativistic effects at the level of Cowan and Griffin's quasi-relativistic Hartree-Fock method (QRHF) were incorporated in the MPs for all atoms heavier than Kr. The valence orbitals thus obtained have inner nodal structure. The reliability of the MP method was tested in calculations for X-, X, and X+ (X=Br, I, and At) at the SCF level and the results were compared with the corresponding values given by the numerical HF (or QRHF) calculations. Calculations that include electron correlation were done for X-, X, and X+ (X=Cl and Br) at the SDCI level and for As2 at the CASSCF and MRSDCI levels. These results were compared with those of all-electron (AE) calculations using the well-tempered basis sets. Close agreement between the MP and AE results was obtained at all levels of the treatment.
Neural Activity, Neural Connectivity, and the Processing of Emotionally-Valenced Information in Older Adults: Links with Life Satisfaction

PubMed Central

Waldinger, Robert J.; Kensinger, Elizabeth A.; Schulz, Marc S.

2013-01-01

This study examines whether differences in late-life well-being are linked to how older adults encode emotionally-valenced information. Using fMRI with 39 older adults varying in life satisfaction, we examined how viewing positive and negative images affected activation and connectivity of an emotion-processing network. Participants engaged most regions within this network more robustly for positive than for negative images, but within the PFC this effect was moderated by life satisfaction, with individuals higher in satisfaction showing lower levels of activity during the processing of positive images. Participants high in satisfaction showed stronger correlations among network regions – particularly between the amygdala and other emotion processing regions – when viewing positive as compared to negative images. Participants low in satisfaction showed no valence effect. Findings suggest that late-life satisfaction is linked with how emotion-processing regions are engaged and connected during processing of valenced information. This first demonstration of a link between neural recruitment and late-life well-being suggests that differences in neural network activation and connectivity may account for the preferential encoding of positive information seen in some older adults. PMID:21590504

Interchannel coupling effects in the valence photoionization of SF{sub 6}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jose, J.; Lucchese, R. R., E-mail: lucchese@mail.chem.tamu.edu; Rescigno, T. N.

2014-05-28

The complex Kohn and polyatomic Schwinger variational techniques have been employed to illustrate the interchannel coupling correlation effects in the valence photoionization dynamics of SF{sub 6}. Partial photoionization cross sections and asymmetry parameters of six valence subshells (1t{sub 1g}, 5t{sub 1u}, 1t{sub 2u}, 3e{sub g}, 1t{sub 2g}, 4t{sub 1u}) are discussed in the framework of several theoretical and experimental studies. The complex Kohn results are in rather good agreement with experimental results, indicative of the fact that the interchannel coupling effects alter the photoionization dynamics significantly. We find that the dominant effect of interchannel coupling is to reduce the magnitudemore » of shape resonant cross sections near the threshold and to induce resonant features in other channels to which resonances are coupled. The long-standing issue concerning ordering of the valence orbitals is addressed and confirmed 4t{sub 1u}{sup 6}1t{sub 2g}{sup 6}3e{sub g}{sup 4}(5t{sub 1u}{sup 6}+1t{sub 2u}{sup 6}) 1t{sub 1g}{sup 6} as the most likely ordering.« less
The Effects of Valence and Arousal on Associative Working Memory and Long-Term Memory

PubMed Central

Bergmann, Heiko C.; Rijpkema, Mark; Fernández, Guillén; Kessels, Roy P. C.

2012-01-01

Background Emotion can either facilitate or impair memory, depending on what, when and how memory is tested and whether the paradigm at hand is administered as a working memory (WM) or a long-term memory (LTM) task. Whereas emotionally arousing single stimuli are more likely to be remembered, memory for the relationship between two or more component parts (i.e., relational memory) appears to be worse in the presence of emotional stimuli, at least in some relational memory tasks. The current study investigated the effects of both valence (neutral vs. positive vs. negative) and arousal (low vs. high) in an inter-item WM binding and LTM task. Methodology/Principal Findings A five-pair delayed-match-to-sample (WM) task was administered. In each trial, study pairs consisted of one neutral picture and a second picture of which the emotional qualities (valence and arousal levels) were manipulated. These pairs had to be remembered across a delay interval of 10 seconds. This was followed by a probe phase in which five pairs were tested. After completion of this task, an unexpected single item LTM task as well as an LTM task for the pairs was assessed. As expected, emotional arousal impaired WM processing. This was reflected in lower accuracy for pairs consisting of high-arousal pictures compared to pairs with low-arousal pictures. A similar effect was found for the associative LTM task. However, the arousal effect was modulated by affective valence for the WM but not the LTM task; pairs with low-arousal negative pictures were not processed as well in the WM task. No significant differences were found for the single-item LTM task. Conclusions/Significance The present study provides additional evidence that processes during initial perception/encoding and post-encoding processes, the time interval between study and test and the interaction between valence and arousal might modulate the effects of “emotion” on associative memory. PMID:23300724
Structure and Magnetic Properties of a Mixed-Valence Heptanuclear Manganese Cluster.

PubMed

Abbati, Gian Luca; Cornia, Andrea; Fabretti, Antonio C.; Caneschi, Andrea; Gatteschi, Dante

1998-07-27

Two novel polynuclear manganese(II,III) complexes have been synthesized by exploiting controlled methanolysis. A one-pot reaction of MnCl(2), NaOMe, dibenzoylmethane (Hdbm), and O(2) in anhydrous methanol, followed by recrystallization from MeOH/CHCl(3) mixtures, afforded the alkoxomanganese complexes [Mn(7)(OMe)(12)(dbm)(6)].CHCl(3).14MeOH (2) and [Mn(2)(OMe)(2)(dbm)(4)] (3). Complex 2 crystallizes in trigonal space group R&thremacr; with a = 14.439(2) Å, alpha = 86.34(1) degrees, and Z = 1. Complex 3 crystallizes in triclinic space group P&onemacr; with a = 9.612(1) Å, b = 10.740(1) Å, c = 13.168(1) Å, alpha = 80.39(1) degrees, beta = 87.66(1) degrees, gamma = 83.57(1) degrees, and Z = 1. The solid-state structure of 2 comprises a [Mn(6)(OMe)(12)(dbm)(6)] "crown" with crystallographically imposed 6-fold symmetry plus a central manganese ion. The layered Mn/O core mimics a fragment of the manganese oxide mineral lithiophorite. Conductivity measurements confirmed the nonionic character of 2 and suggested a mixed-valence Mn(II)(3)Mn(III)(4) formulation. The metrical parameters of the core were analyzed with the aid of bond-valence sum calculations. The central ion is essentially a valence-trapped Mn(II) ion, whereas the average Mn-O distances for the manganese ions of the "crown" are consistent with the presence of two Mn(II) and four Mn(III) ions. However, (1)H NMR spectra in solution strongly support valence localization and suggest that the observed solid-state structure may be a result of static disorder effects. Magnetic susceptibility vs T and magnetization vs field data at low temperature are consistent with an S = (17)/(2) ground state. Complex 3 is a symmetric alkoxo-bridged dimer. The two high-spin Mn(III) ions are antiferromagnetically coupled with J = 0.28(4) cm(-)(1), g = 1.983(2), and D = -2.5(4) cm(-)(1).
Electronic and magnetic properties of epitaxial perovskite SrCrO3(001)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Hongliang; Du, Yingge; Sushko, Petr

2015-06-24

We have investigated the intrinsic properties of SrCrO3 epitaxial thin films synthesized by molecular beam epitaxy. We find compelling evidence that SrCrO3 is a correlated metal. X-ray photoemission valence band and O K-edge x-ray absorption spectra indicate a strongly hybridized Cr3d-O2p state crossing the Fermi level, leading to metallic behavior. Comparison between valence band spectra near the Fermi level and the densities of states calculated using density functional theory (DFT) also suggests the presence of coherent and incoherent states and points to a strong electron-electron correlation effects. The magnetic susceptibility can be described by Pauli paramagnetism at temperatures above 100more » K, but reveals antiferromagnetic behavior at lower temperatures resulting from orbital ordering as suggested by Ortega-San-Martin et al. [Phys. Rev. Lett. 99, 255701 (2007)].« less
Oscillator strengths of some Ba lines - A treatment including core-valence correlation and relativistic effects

NASA Technical Reports Server (NTRS)

Bauschlicher, C. W., Jr.; Jaffe, R. L.; Langhoff, S. R.; Partridge, H.; Mascarello, F. G.

1985-01-01

Theoretical calculations of selected excitation energies and oscillator strengths for Ba are presented that overcome the difficulties of previous theoretical treatments. A relativistic effective-core potential treatment is used to account for the relativistic core contraction, but the outermost ten electrons are treated explicitly. Core-valence correlation can be included in this procedure in a rigorous and systematic way through a configuration-interaction calculation. Insight is gained into the importance of relativistic effects by repeating many of the calculations using an all-electron nonrelativistic treatment employing an extended Slater basis set. It is found that the intensity of the intercombination line 3P1-1S0 is accurately determined by accounting for the deviation from LS coupling through spin-orbit mixing with the 1P1 state, and that deviations from the Lande interval rule provide an accurate measure of the degree of mixing.
Neural Correlates of Written Emotion Word Processing: A Review of Recent Electrophysiological and Hemodynamic Neuroimaging Studies

ERIC Educational Resources Information Center

Citron, Francesca M. M.

2012-01-01

A growing body of literature investigating the neural correlates of emotion word processing has emerged in recent years. Written words have been shown to represent a suitable means to study emotion processing and most importantly to address the distinct and interactive contributions of the two dimensions of emotion: valence and arousal. The aim of…
Spatializing Emotion: No Evidence for a Domain-General Magnitude System.

PubMed

Pitt, Benjamin; Casasanto, Daniel

2017-11-22

People implicitly associate different emotions with different locations in left-right space. Which aspects of emotion do they spatialize, and why? Across many studies people spatialize emotional valence, mapping positive emotions onto their dominant side of space and negative emotions onto their non-dominant side, consistent with theories of metaphorical mental representation. Yet other results suggest a conflicting mapping of emotional intensity (a.k.a., emotional magnitude), according to which people associate more intense emotions with the right and less intense emotions with the left - regardless of their valence; this pattern has been interpreted as support for a domain-general system for representing magnitudes. To resolve the apparent contradiction between these mappings, we first tested whether people implicitly map either valence or intensity onto left-right space, depending on which dimension of emotion they attend to (Experiments 1a, b). When asked to judge emotional valence, participants showed the predicted valence mapping. However, when asked to judge emotional intensity, participants showed no systematic intensity mapping. We then tested an alternative explanation of findings previously interpreted as evidence for an intensity mapping (Experiments 2a, b). These results suggest that previous findings may reflect a left-right mapping of spatial magnitude (i.e., the size of a salient feature of the stimuli) rather than emotion. People implicitly spatialize emotional valence, but, at present, there is no clear evidence for an implicit lateral mapping of emotional intensity. These findings support metaphor theory and challenge the proposal that mental magnitudes are represented by a domain-general metric that extends to the domain of emotion. Copyright © 2017 Cognitive Science Society, Inc.
Looking behaviour and preference for artworks: the role of emotional valence and location.

PubMed

Kreplin, Ute; Thoma, Volker; Rodway, Paul

2014-10-01

The position of an item influences its evaluation, with research consistently finding that items occupying central locations are preferred and have a higher subjective value. The current study investigated whether this centre-stage effect (CSE) is a result of bottom-up gaze allocation to the central item, and whether it is affected by item valence. Participants (n=50) were presented with three images of artistic paintings in a row and asked to choose the image they preferred. Eye movements were recorded for a subset of participants (n=22). On each trial the three artworks were either similar but different, or were identical and with positive valence, or were identical and with negative valence. The results showed a centre-stage effect, with artworks in the centre of the row preferred, but only when they were identical and of positive valence. Significantly greater gaze allocation to the central and left artwork was not mirrored by equivalent increases in preference choices. Regression analyses showed that when the artworks were positive and identical the participants' last fixation predicted preference for the central art-work, whereas the fixation duration predicted preference if the images were different. Overall the result showed that item valence, rather than level of gaze allocation, influences the CSE, which is incompatible with the bottom-up gaze explanation. We propose that the centre stage heuristic, which specifies that the best items are in the middle, is able to explain these findings and the centre-stage effect. Copyright © 2014 Elsevier B.V. All rights reserved.
On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer

NASA Astrophysics Data System (ADS)

Miliordos, Evangelos; Xantheas, Sotiris S.

2015-03-01

We report the variation of the binding energy of the Formic Acid Dimer with the size of the basis set at the Coupled Cluster with iterative Singles, Doubles and perturbatively connected Triple replacements [CCSD(T)] level of theory, estimate the Complete Basis Set (CBS) limit, and examine the validity of the Basis Set Superposition Error (BSSE)-correction for this quantity that was previously challenged by Kalescky, Kraka, and Cremer (KKC) [J. Chem. Phys. 140, 084315 (2014)]. Our results indicate that the BSSE correction, including terms that account for the substantial geometry change of the monomers due to the formation of two strong hydrogen bonds in the dimer, is indeed valid for obtaining accurate estimates for the binding energy of this system as it exhibits the expected decrease with increasing basis set size. We attribute the discrepancy between our current results and those of KKC to their use of a valence basis set in conjunction with the correlation of all electrons (i.e., including the 1s of C and O). We further show that the use of a core-valence set in conjunction with all electron correlation converges faster to the CBS limit as the BSSE correction is less than half than the valence electron/valence basis set case. The uncorrected and BSSE-corrected binding energies were found to produce the same (within 0.1 kcal/mol) CBS limits. We obtain CCSD(T)/CBS best estimates for De = - 16.1 ± 0.1 kcal/mol and for D0 = - 14.3 ± 0.1 kcal/mol, the later in excellent agreement with the experimental value of -14.22 ± 0.12 kcal/mol.
Affective neuroscience of self-generated thought.

PubMed

Fox, Kieran C R; Andrews-Hanna, Jessica R; Mills, Caitlin; Dixon, Matthew L; Markovic, Jelena; Thompson, Evan; Christoff, Kalina

2018-05-12

Despite increasing scientific interest in self-generated thought-mental content largely independent of the immediate environment-there has yet to be any comprehensive synthesis of the subjective experience and neural correlates of affect in these forms of thinking. Here, we aim to develop an integrated affective neuroscience encompassing many forms of self-generated thought-normal and pathological, moderate and excessive, in waking and in sleep. In synthesizing existing literature on this topic, we reveal consistent findings pertaining to the prevalence, valence, and variability of emotion in self-generated thought, and highlight how these factors might interact with self-generated thought to influence general well-being. We integrate these psychological findings with recent neuroimaging research, bringing attention to the neural correlates of affect in self-generated thought. We show that affect in self-generated thought is prevalent, positively biased, highly variable (both within and across individuals), and consistently recruits many brain areas implicated in emotional processing, including the orbitofrontal cortex, amygdala, insula, and medial prefrontal cortex. Many factors modulate these typical psychological and neural patterns, however; the emerging affective neuroscience of self-generated thought must endeavor to link brain function and subjective experience in both everyday self-generated thought as well as its dysfunctions in mental illness. © 2018 New York Academy of Sciences.
Structure of an electric double layer containing a 2:2 valency dimer electrolyte

DOE PAGES

Silvestre-Alcantara, Whasington; Henderson, Douglas; Wu, Jianzhong; ...

2014-12-05

In this study, the structure of a planar electric double layer formed by a 2:2 valency dimer electrolyte in the vicinity of a uniformly charged planar hard electrode is investigated using density functional theory and Monte Carlo simulations. The dimer electrolyte consists of a mixture of charged divalent dimers and charged divalent monomers in a dielectric continuum. A dimer is constructed by two tangentially tethered rigid spheres, one of which is divalent and positively charged and the other neutral, whereas the monomer is a divalent and negatively charged rigid sphere. The density functional theory reproduces well the simulation results formore » (i) the singlet distributions of the various ion species with respect to the electrode, and (ii) the mean electrostatic potential. Lastly, comparison with earlier results for a 2:1/1:2 dimer electrolyte shows that the double layer structure is similar when the counterion has the same valency.« less
On the adaptive flexibility of evaluative priming.

PubMed

Fiedler, Klaus; Bluemke, Matthias; Unkelbach, Christian

2011-05-01

If priming effects serve an adaptive function, they have to be both robust and flexible. In four experiments, we demonstrated regular evaluative-priming effects for relatively long stimulus-onset asynchronies, which can, however, be eliminated or reversed strategically. When participants responded to both primes and targets, rather than only to targets, the standard congruity effect disappeared. In Experiments 1a-1c, this result was regularly obtained, independently of the prime response (valence or gender classification) and the response mode (pronunciation or keystroke). In Experiment 2, we showed that once the default congruity effect was eliminated, strategic-priming effects reflected the statistical contingency between prime valence and target valence. Positive contingencies produced congruity, whereas negative contingencies produced equally strong incongruity effects. Altogether, these findings are consistent with an adaptive-cognitive perspective, which highlights the role of flexible strategic processes in working memory as opposed to fixed structures in semantic long-term memory or in the sensorimotor system.
A valence bond study of three-center four-electron pi bonding: electronegativity vs electroneutrality.

PubMed

DeBlase, Andrew; Licata, Megan; Galbraith, John Morrison

2008-12-18

Three-center four-electron (3c4e) pi bonding systems analogous to that of the ozone molecule have been studied using modern valence bond theory. Molecules studied herein consist of combinations of first row atoms C, N, and O with the addition of H atoms where appropriate in order to preserve the 3c4e pi system. Breathing orbital valence bond (BOVB) calculations were preformed at the B3LYP/6-31G**-optimized geometries in order to determine structural weights, pi charge distributions, resonance energies, and pi bond energies. It is found that the most weighted VB structure depends on atomic electronegativity and charge distribution, with electronegativity as the dominant factor. By nature, these systems are delocalized, and therefore, resonance energy is the main contributor to pi bond energies. Molecules with a single dominant VB structure have low resonance energies and therefore low pi bond energies.
The influence of emotion on lexical processing: insights from RT distributional analysis.

PubMed

Yap, Melvin J; Seow, Cui Shan

2014-04-01

In two lexical decision experiments, the present study was designed to examine emotional valence effects on visual lexical decision (standard and go/no-go) performance, using traditional analyses of means and distributional analyses of response times. Consistent with an earlier study by Kousta, Vinson, and Vigliocco (Cognition 112:473-481, 2009), we found that emotional words (both negative and positive) were responded to faster than neutral words. Finer-grained distributional analyses further revealed that the facilitation afforded by valence was reflected by a combination of distributional shifting and an increase in the slow tail of the distribution. This suggests that emotional valence effects in lexical decision are unlikely to be entirely mediated by early, preconscious processes, which are associated with pure distributional shifting. Instead, our results suggest a dissociation between early preconscious processes and a later, more task-specific effect that is driven by feedback from semantically rich representations.
Ab initio treatment of fully open-shell medium-mass nuclei with the IM-SRG

NASA Astrophysics Data System (ADS)

Stroberg, Ragnar; Calci, Angelo; Holt, Jason; Navratil, Petr; Bogner, Scott; Hergert, Heiko; Roth, Robert; Schwenk, Achim

2016-09-01

The in-medium similarity renormalization group (IM-SRG) is a recently-developed theoretical many-body framework which - like the coupled cluster and the self-consistent Green's function approaches - allows for the treatment of medium-mass nuclei using interactions fit at the few-body level. I will give a brief overview of how the IM-SRG may be used to decouple a shell-model type valence space. I will then describe a recent development for the approximate treatment of residual 3N forces in the valence space which extends the reach of IM-SRG to essentially all medium-mass nuclei, and I will present some selected results spanning isotopic chains from beryllium (Z=4) to nickel (Z=28). Finally, I will discuss the consistent treatment of transition operators, highlighting the potential for future applications in electroweak physics.
Hemispheric specialization in affective responses, cerebral dominance for language, and handedness: Lateralization of emotion, language, and dexterity.

PubMed

Costanzo, Elsa Yolanda; Villarreal, Mirta; Drucaroff, Lucas Javier; Ortiz-Villafañe, Manuel; Castro, Mariana Nair; Goldschmidt, Micaela; Wainsztein, Agustina Edith; Ladrón-de-Guevara, María Soledad; Romero, Carlos; Brusco, Luis Ignacio; Camprodon, Joan A; Nemeroff, Charles; Guinjoan, Salvador Martín

2015-07-15

Hemispheric specialization in affective responses has received little attention in the literature. This is a fundamental variable to understand circuit dynamics of networks subserving emotion. In this study we put to test a modified "valence" hypothesis of emotion processing, considering that sadness and happiness are processed by each hemisphere in relation to dominance for language and handedness. Mood induction and language activation during functional magnetic resonance imaging (fMRI) were used in 20 right-handed and 20 nonright-handed subjects, focusing on interconnected regions known to play critical roles in affective responses: subgenual cingulate cortex, amygdala, and anterior insular cortex. We observed a consistent relationship between lateralization of affective processing, motor dexterity, and language in individuals with clear right-handedness. Sadness induces a greater activation of right-hemisphere cortical structures in right-handed, left-dominant individuals, which is not evident in nonright-handed subjects who show no consistent hemispheric dominance for language. In anterior insula, right-handed individuals displayed reciprocal activation of either hemisphere depending upon mood valence, whereas amygdala activation was predominantly left-sided regardless of mood valence. Nonright-handed individuals exhibited less consistent brain lateralization of affective processing regardless of language and motor dexterity lateralization. In contrast with traditional views on emotion processing lateralization, hemispheric specialization in affective responses is not a unitary process but is specific to the brain structure being activated. Copyright © 2015 Elsevier B.V. All rights reserved.
Anticipation of high arousal aversive and positive movie clips engages common and distinct neural substrates.

PubMed

Greenberg, Tsafrir; Carlson, Joshua M; Rubin, Denis; Cha, Jiook; Mujica-Parodi, Lilianne

2015-04-01

The neural correlates of anxious anticipation have been primarily studied with aversive and neutral stimuli. In this study, we examined the effect of valence on anticipation by using high arousal aversive and positive stimuli and a condition of uncertainty (i.e. either positive or aversive). The task consisted of predetermined cues warning participants of upcoming aversive, positive, 'uncertain' (either aversive or positive) and neutral movie clips. Anticipation of all affective clips engaged common regions including the anterior insula, dorsal anterior cingulate cortex, thalamus, caudate, inferior parietal and prefrontal cortex that are associated with emotional experience, sustained attention and appraisal. In contrast, the nucleus accumbens and medial prefrontal cortex, regions implicated in reward processing, were selectively engaged during anticipation of positive clips (depicting sexually explicit content) and the mid-insula, which has been linked to processing aversive stimuli, was selectively engaged during anticipation of aversive clips (depicting graphic medical procedures); these three areas were also activated during anticipation of 'uncertain' clips reflecting a broad preparatory response for both aversive and positive stimuli. These results suggest that a common circuitry is recruited in anticipation of affective clips regardless of valence, with additional areas preferentially engaged depending on whether expected stimuli are negative or positive. © The Author (2014). Published by Oxford University Press. For Permissions, please email: journals.permissions@oup.com.
The effects of social pressure and emotional expression on the cone of gaze in patients with social anxiety disorder.

PubMed

Harbort, Johannes; Spiegel, Julia; Witthöft, Michael; Hecht, Heiko

2017-06-01

Patients with social anxiety disorder suffer from pronounced fears in social situations. As gaze perception is crucial in these situations, we examined which factors influence the range of gaze directions where mutual gaze is experienced (the cone of gaze). The social stimulus was modified by changing the number of people (heads) present and the emotional expression of their faces. Participants completed a psychophysical task, in which they had to adjust the eyes of a virtual head to gaze at the edge of the range where mutual eye-contact was experienced. The number of heads affected the width of the gaze cone: the more heads, the wider the gaze cone. The emotional expression of the virtual head had no consistent effect on the width of the gaze cone, it did however affect the emotional state of the participants. Angry expressions produced the highest arousal values. Highest valence emerged from happy faces, lowest valence from angry faces. These results suggest that the widening of the gaze cone in social anxiety disorder is not primarily mediated by their altered emotional reactivity. Implications for gaze assessment and gaze training in therapeutic contexts are discussed. Due to interindividual variability, enlarged gaze cones are not necessarily indicative of social anxiety disorder, they merely constitute a correlate at the group level. Copyright © 2016 Elsevier Ltd. All rights reserved.
Accurate potential energy curves, spectroscopic parameters, transition dipole moments, and transition probabilities of 21 low-lying states of the CO+ cation

NASA Astrophysics Data System (ADS)

Xing, Wei; Shi, Deheng; Zhang, Jicai; Sun, Jinfeng; Zhu, Zunlue

2018-05-01

This paper calculates the potential energy curves of 21 Λ-S and 42 Ω states, which arise from the first two dissociation asymptotes of the CO+ cation. The calculations are conducted using the complete active space self-consistent field method, which is followed by the valence internally contracted multireference configuration interaction approach with the Davidson correction. To improve the reliability and accuracy of the potential energy curves, core-valence correlation and scalar relativistic corrections, as well as the extrapolation of potential energies to the complete basis set limit are taken into account. The spectroscopic parameters and vibrational levels are determined. The spin-orbit coupling effect on the spectroscopic parameters and vibrational levels is evaluated. To better study the transition probabilities, the transition dipole moments are computed. The Franck-Condon factors and Einstein coefficients of some emissions are calculated. The radiative lifetimes are determined for a number of vibrational levels of several states. The transitions between different Λ-S states are evaluated. Spectroscopic routines for observing these states are proposed. The spectroscopic parameters, vibrational levels, transition dipole moments, and transition probabilities reported in this paper can be considered to be very reliable and can be used as guidelines for detecting these states in an appropriate spectroscopy experiment, especially for the states that were very difficult to observe or were not detected in previous experiments.
The structure and health correlates of trait repetitive thought in older adults.

PubMed

Segerstrom, Suzanne C; Roach, Abbey R; Evans, Daniel R; Schipper, Lindsey J; Darville, Audrey K

2010-09-01

Repetitive thought (RT) involves frequent or prolonged thoughts about oneself and one's world, encompassing discrete forms such as trait worry, rumination, processing, and reminiscing. These forms of RT can be described using 3 basic, underlying qualities: total propensity for RT of all types, valence (positive vs. negative content), and purpose (searching or uncertainty vs. solving or certainty). The adaptiveness of discrete forms with regard to health is likely to be related to these qualities, particularly valence and total propensity. The present study confirmed the model and identified the relationship of these qualities of RT to subjective psychological, physical, and cognitive health in older adults aged 60-94 (N = 179). As predicted, more negatively valenced trait RT was associated with worse psychological, physical, and cognitive health. More total propensity for RT was associated only with worse psychological health. Searching purpose was associated only with worse cognitive health. In turn, negatively valenced RT was predicted by poorer executive functions, suggesting that such functions may be important for directing this quality of RT. The valence of older adults' RT is important insofar as it may contribute to their sense of good or ill health. However, the propensity for all kinds of RT to associate with poorer psychological health may reflect the co-occurrence of negative and positive RT, such as rumination and emotional processing. Although RT has not been extensively investigated in older adults, it appears to play an important role in their subjective health. (c) 2010 APA, all rights reserved.

Who finds neutral pictures pleasant and relaxing?

PubMed

Moè, Angelica; Sarlo, Michela

2011-04-01

Valence and arousal are independent dimensions of consciously experienced affect. The former refers to pleasantness; the latter to the degree of excitement or stimulation. The present research explores some of the predictors of these dimensions through the hypothesis that valence relates to positive affect and lack of negative affect, while arousal is tied to negative affect, and that both are predicted by personal wellbeing, considered as a way of achieving happiness. The occurrence of depressive symptoms is also considered within the hypothesis: as a facet of negative affect, as lack of wellbeing, or as an independent dimension placed at the same level as wellbeing, and which relates to both positive and negative affect (considered as mediators). Sixty-one participants were asked to view on a computer screen a series of 20 neutral pictures, having medium valence and low arousal, and complete self-report questionnaires to assess affect, personal wellbeing, and the occurrence of depressive symptoms. After picture viewing, valence and arousal judgments were requested. In the analysis, three competing models with latent variables were tested, to assess at best the role depressive symptoms have. They confirmed that valence is predicted by high positive and low negative affect, arousal by negative affect and even directly by the occurrence of depressive symptoms, and that personal wellbeing and depressive symptoms are the starting point. They are negatively correlated and predict positive (both) and negative affect (just the occurrence of depressive symptoms). The discussion focuses on both theoretical and practical implications. Suggestions for future research are given.
Intramolecular interactions of L-phenylalanine: Valence ionization spectra and orbital momentum distributions of its fragment molecules.

PubMed

Ganesan, Aravindhan; Wang, Feng; Falzon, Chantal

2011-02-01

Intramolecular interactions between fragments of L-phenylalanine, i.e., phenyl and alaninyl, have been investigated using dual space analysis (DSA) quantum mechanically. Valence space photoelectron spectra (PES), orbital energy topology and correlation diagram, as well as orbital momentum distributions (MDs) of L-phenylalanine, benzene and L-alanine are studied using density functional theory methods. While fully resolved experimental PES of L-phenylalanine is not yet available, our simulated PES reproduces major features of the experimental measurement. For benzene, the simulated orbital MDs for 1e(1g) and 1a(2u) orbitals also agree well with those measured using electron momentum spectra. Our theoretical models are then applied to reveal intramolecular interactions of the species on an orbital base, using DSA. Valence orbitals of L-phenylalanine can be essentially deduced into contributions from its fragments such as phenyl and alaninyl as well as their interactions. The fragment orbitals inherit properties of their parent species in energy and shape (ie., MDs). Phenylalanine orbitals show strong bonding in the energy range of 14-20 eV, rather than outside of this region. This study presents a competent orbital based fragments-in-molecules picture in the valence space, which supports the fragment molecular orbital picture and building block principle in valence space. The optimized structures of the molecules are represented using the recently developed interactive 3D-PDF technique. Copyright © 2010 Wiley Periodicals, Inc.
X-ray photoemission analysis of chemically modified TlBr surfaces for improved radiation detectors

DOE PAGES

Nelson, A. J.; Voss, L. F.; Beck, P. R.; ...

2013-01-12

We subjected device-grade TlBr to various chemical treatments used in room temperature radiation detector fabrication to determine the resulting surface composition and electronic structure. As-polished TlBr was treated separately with HCl, SOCl 2, Br:MeOH and HF solutions. High-resolution photoemission measurements on the valence band electronic structure and Tl 4f, Br 3d, Cl 2p and S 2p core lines were used to evaluate surface chemistry and shallow heterojunction formation. Surface chemistry and valence band electronic structure were correlated with the goal of optimizing the long-term stability and radiation response.
X-ray photoemission analysis of chemically modified TlBr surfaces for improved radiation detectors

NASA Astrophysics Data System (ADS)

Nelson, A. J.; Voss, L. F.; Beck, P. R.; Graff, R. T.; Conway, A. M.; Nikolic, R. J.; Payne, S. A.; Lee, J.-S.; Kim, H.; Cirignano, L.; Shah, K.

2013-04-01

Device-grade TlBr was subjected to various chemical treatments used in room temperature radiation detector fabrication to determine the resulting surface composition and electronic structure. As-polished TlBr was treated separately with HCl, SOCl2, Br:MeOH, and HF solutions. High-resolution photoemission measurements on the valence band electronic structure and Tl 4f, Br 3d, Cl 2p, and S 2p core lines were used to evaluate surface chemistry and shallow heterojunction formation. Surface chemistry and valence band electronic structure were correlated with the goal of optimizing the long-term stability and radiation response.
Evaluation of anhedonia with the Snaith-Hamilton Pleasure Scale (SHAPS) in adult outpatients with major depressive disorder.

PubMed

Nakonezny, Paul A; Morris, David W; Greer, Tracy L; Byerly, Matthew J; Carmody, Thomas J; Grannemann, Bruce D; Bernstein, Ira H; Trivedi, Madhukar H

2015-06-01

Anhedonia or inability to experience pleasure not only is a core symptom of major depressive disorder (MDD), but also is identified as an important component of the positive valence system in the NIMH Research Domain Criteria. The Snaith-Hamilton Pleasure Scale (SHAPS) has been developed for the assessment of hedonic experience or positive valence, but has not been well-studied in depressed outpatient populations. The current study examined the reliability and validity of the SHAPS using a sample of adult outpatients with treatment resistant MDD. Data for the current study were obtained from 122 adult outpatients with a diagnosis of MDD and non-response to adequate treatment with an SSRI and who participated in Project TReatment with Exercise Augmentation for Depression (TREAD). A Principal Components Analysis was used to define the dimensionality of the SHAPS. Convergent and discriminant validity were evaluated via correlations of the SHAPS total score with "gold standard" measures of depression severity and quality of life. The SHAPS was found to have high internal consistency (Cronbach's coefficient α = .82). A Principal Components Analysis suggests that the SHAPS is mainly "unidimensional" and limited to hedonic experience among adult outpatients with MDD. Convergent and discriminant validity were assessed by examining the Spearman rank-order correlation coefficient between the SHAPS total score and the HRSD17 (rs = 0.22, p < .03), IDS-C30 (rs = 0.26, p < .01), IDS-SR30 (rs = 0.23, p < .02), QIDS-C16 (rs = 0.22, p < .03), QIDS-SR16 (rs = 0.17, p < .10), QLES-Q (rs = -0.32, p < .002), and the pleasure/enjoyment item (sub-item 21) of the IDS-C (rs = 0.44, p < .0001) and IDS-SR (rs = 0.38, p < .0002). The self-administered SHAPS showed modest sensitivity (76%) and specificity (54%) with the self-administered pleasure/enjoyment single item (sub-item 21) of IDS-SR30. The current study shows that the SHAPS is a reliable and valid instrument to assess hedonic experience or positive valence in adult outpatients with MDD and provides a broader assessment of this important domain. Copyright © 2015 Elsevier Ltd. All rights reserved.
Hits to the left, flops to the right: different emotions during listening to music are reflected in cortical lateralisation patterns.

PubMed

Altenmüller, Eckart; Schürmann, Kristian; Lim, Vanessa K; Parlitz, Dietrich

2002-01-01

In order to investigate the neurobiological mechanisms accompanying emotional valence judgements during listening to complex auditory stimuli, cortical direct current (dc)-electroencephalography (EEG) activation patterns were recorded from 16 right-handed students. Students listened to 160 short sequences taken from the repertoires of jazz, rock-pop, classical music and environmental sounds (each n=40). Emotional valence of the perceived stimuli were rated on a 5-step scale after each sequence. Brain activation patterns during listening revealed widespread bilateral fronto-temporal activation, but a highly significant lateralisation effect: positive emotional attributions were accompanied by an increase in left temporal activation, negative by a more bilateral pattern with preponderance of the right fronto-temporal cortex. Female participants demonstrated greater valence-related differences than males. No differences related to the four stimulus categories could be detected, suggesting that the actual auditory brain activation patterns were more determined by their affective emotional valence than by differences in acoustical "fine" structure. The results are consistent with a model of hemispheric specialisation concerning perceived positive or negative emotions proposed by Heilman [Journal of Neuropsychiatry and Clinical Neuroscience 9 (1997) 439].
Positivity effect in source attributions of arousal-matched emotional and non-emotional words during item-based directed forgetting.

PubMed

Gallant, Sara N; Yang, Lixia

2014-01-01

Consistent with their emphasis on emotional goals, older adults often exhibit a positivity bias in attention and memory relative to their young counterparts (i.e., a positivity effect). The current study sought to determine how this age-related positivity effect would impact intentional forgetting of emotional words, a process critical to efficient operation of memory. Using an item-based directed forgetting task, 36 young and 36 older adults studied a series of arousal-equivalent words that varied in valence (i.e., positive, negative, and neutral). Each word was followed by a cue to either remember or forget the word. A subsequent "tagging" recognition task required classification of items as to-be-remembered (TBR), to-be-forgotten (TBF), or new as a measure of directed forgetting and source attribution in participants' memory. Neither young nor older adults' intentional forgetting was affected by the valence of words. A goal-consistent valence effect did, however, emerge in older adults' source attribution performance. Specifically, older adults assigned more TBR-cues to positive words and more TBF-cues to negative words. Results are discussed in light of existing literature on emotion and directed forgetting as well as the socioemotional selectivity theory underlying the age-related positivity effect.
Positivity effect in source attributions of arousal-matched emotional and non-emotional words during item-based directed forgetting

PubMed Central

Gallant, Sara N.; Yang, Lixia

2014-01-01

Consistent with their emphasis on emotional goals, older adults often exhibit a positivity bias in attention and memory relative to their young counterparts (i.e., a positivity effect). The current study sought to determine how this age-related positivity effect would impact intentional forgetting of emotional words, a process critical to efficient operation of memory. Using an item-based directed forgetting task, 36 young and 36 older adults studied a series of arousal-equivalent words that varied in valence (i.e., positive, negative, and neutral). Each word was followed by a cue to either remember or forget the word. A subsequent “tagging” recognition task required classification of items as to-be-remembered (TBR), to-be-forgotten (TBF), or new as a measure of directed forgetting and source attribution in participants' memory. Neither young nor older adults' intentional forgetting was affected by the valence of words. A goal-consistent valence effect did, however, emerge in older adults' source attribution performance. Specifically, older adults assigned more TBR-cues to positive words and more TBF-cues to negative words. Results are discussed in light of existing literature on emotion and directed forgetting as well as the socioemotional selectivity theory underlying the age-related positivity effect. PMID:25477850
The cultural life script as cognitive schema: how the life script shapes memory for fictional life stories.

PubMed

Koppel, Jonathan; Berntsen, Dorthe

2014-01-01

We tested, across three studies, the effect of the cultural life script on memory and its phenomenological properties. We focused in particular on the mnemonic effects of both schema-consistency and frequency in the life script. In addition to testing recognition (in Study 1) and recall (in Studies 2 and 3), we also collected remember/know judgements for remembered events (in Studies 1 and 2) and memory for their emotional valence (in Study 2). Our primary finding was that, across all three studies, higher-frequency events were more memorable than lower-frequency events, as measured through either recognition or recall. We also attained three additional, complementary effects: First, schema-inconsistent events received remember ratings more often than schema-consistent events (in Study 2, with a trend to this effect in Study 1); second, where an event's emotional valence was inconsistent with the life script, memory for its valence was reconstructed to fit the script (in Study 2); and, third, intrusions in recall were disproportionately for life script events (in Study 3), although that was not the case in recognition (in Study 1). We conclude that the life script serves as a cognitive schema in how it shapes memory and its phenomenological properties.
Simply Imagining Sunshine, Lollipops and Rainbows Will Not Budge the Bias: The Role of Ambiguity in Interpretive Bias Modification.

PubMed

Clarke, Patrick J F; Nanthakumar, Shenooka; Notebaert, Lies; Holmes, Emily A; Blackwell, Simon E; Macleod, Colin

2014-01-01

Imagery-based interpretive bias modification (CBM-I) involves repeatedly imagining scenarios that are initially ambiguous before being resolved as either positive or negative in the last word/s. While the presence of such ambiguity is assumed to be important to achieve change in selective interpretation, it is also possible that the act of repeatedly imagining positive or negative events could produce such change in the absence of ambiguity. The present study sought to examine whether the ambiguity in imagery-based CBM-I is necessary to elicit change in interpretive bias, or, if the emotional content of the imagined scenarios is sufficient to produce such change. An imagery-based CBM-I task was delivered to participants in one of four conditions, where the valence of imagined scenarios were either positive or negative, and the ambiguity of the scenario was either present (until the last word/s) or the ambiguity was absent (emotional valence was evident from the start). Results indicate that only those who received scenarios in which the ambiguity was present acquired an interpretive bias consistent with the emotional valence of the scenarios, suggesting that the act of imagining positive or negative events will only influence patterns of interpretation when the emotional ambiguity is a consistent feature.
Valence asymmetries in attitude ambivalence.

PubMed

Snyder, Aaron I; Tormala, Zakary L

2017-04-01

Existing models of ambivalence suggest that as the number of conflicting reactions (e.g., attitude components) increases, so too does the experience of ambivalence. Interestingly, though, these models overwhelmingly assume that this relationship is independent of valence. Across 3 studies we observe that this effect is in fact heavily influenced by 2 established valence asymmetries: positivity offset (baseline positive reactions even in the absence of positive information) and negativity bias (greater impact of negative reactions than positive reactions). Consistent with positivity offset, we observe that subjective ambivalence is greater when people have univalent negative rather than univalent positive attitudes. However, as conflicting information is acquired, subjective ambivalence rises more quickly when that information is negative rather than positive. The latter effect is consistent with negativity bias and suggests that although people feel more conflicted when they have only negative (vs. only positive) reactions, they also feel more conflicted when they have mostly positive (vs. mostly negative) reactions. Our investigation also uncovers an interesting consequence of these asymmetries: When people have mixed reactions, they do not experience maximum ambivalence at equal levels of positivity and negativity, as suggested by canonical ambivalence theory. Rather, subjective ambivalence peaks when positive reactions outnumber negative reactions. These effects are found to have downstream consequences for other dimensions of attitude strength. (PsycINFO Database Record (c) 2017 APA, all rights reserved).
Energy and Spectroscopic Characterization of the Isomers of C4H3-, C6H3-, and C6H5-

NASA Technical Reports Server (NTRS)

Wright, Danielle; Bera, Partha P.; Lee, Timothy J.

2015-01-01

Organic and inorganic molecules, neutral and ions have been observed in the interstellar medium. A few anions of organic molecules have also been observed recently. The Cassini spacecraft in the upper atmosphere of Titan has observed anions of large organic molecules. In this project we have studied the physical and spectroscopic properties of C4H3-, C6H3-, and C6H5-. We have optimized the geometrical structures of all low-lying isomers of the anions, calculated rotational, and harmonic vibrational frequencies of the anions mentioned above using the B3LYP density functional along with the augmented correlation consistent polar valence triple zeta (aug-cc-pVTZ) basis set. We have found many low-lying isomers on the potential energy surface of these anions.
Correlation of Hall and Shubnikov-de Haas Oscillations and Impurity States in Sn- and I- Doped Single Crystals p-Bi 2 Te 3

NASA Astrophysics Data System (ADS)

Tahar, M. Z.; Popov, D. I.; Nemov, S. A.

2018-03-01

Oscillations of the Hall coefficient and Shubnikov-de Haas (SdH) were observed in p-Bi2Te3 crystals doped with Sn (acceptor) and with I (donor) in magnetic fields up to 9 T parallel to the C3 trigonal axis at low temperatures (2 K < T < 20K), which is an evidence of the spatial homogeneity of carriers in complex solid solutions. This supports the existence of a narrow band of Sn states (partially filled) against the background of the valence band acting as a reservoir with high density of states partially filled with electrons. Previously, in these systems in which the Fermi level was in the light-hole valence band, both large Hall and SdH oscillations were observed, with ∼π phase shift between them, whereas when the Fermi level was in the heavy-hole valence band (larger acceptor content), no quantum oscillations were observed. It was concluded that the observed low amplitude quantum oscillations may be attributed to the shifting of the reservoir from the light-hole band to the heavy-hole, and the observed phase shift in the range 0 - π/2 between Hall and SdH oscillations may be attributed to filling factor of the reservoir with electrons, which varies with I content. Experimental results along with theoretical explanation of these correlations are presented.
Relativistic semiempirical-core-potential calculations in Ca+,Sr+ , and Ba+ ions on Lagrange meshes

NASA Astrophysics Data System (ADS)

Filippin, Livio; Schiffmann, Sacha; Dohet-Eraly, Jérémy; Baye, Daniel; Godefroid, Michel

2018-01-01

Relativistic atomic structure calculations are carried out in alkaline-earth-metal ions using a semiempirical-core-potential approach. The systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals are defined by a Dirac-Hartree-Fock calculation using the grasp2k package. The valence electron is described by a Dirac-like Hamiltonian involving a core-polarization potential to simulate the core-valence electron correlation. The associated equation is solved with the Lagrange-mesh method, which is an approximate variational approach having the form of a mesh calculation because of the use of a Gauss quadrature to calculate matrix elements. Properties involving the low-lying metastable D 3 /2 ,5 /2 2 states of Ca+, Sr+, and Ba+ are studied, such as polarizabilities, one- and two-photon decay rates, and lifetimes. Good agreement is found with other theory and observation, which is promising for further applications in alkalilike systems.
The effect of evaluation on co-occurrence memory judgement.

PubMed

Bar-Anan, Yoav; Amzaleg-David, Efrat

2014-01-01

Three experiments tested the effect of an attitude towards an object on the memory judgement of whether this object co-occurred with positive versus negative stimuli. We induced positive or negative attitudes towards novel male stimuli, and paired each man with an equal number of positive and negative animals. In a memory test, participants reported more co-occurrences of same-valence man/animal pairs than opposite-valence pairs. This valence-compatibility effect occurred even when attitudes were induced after the pairing (Experiment 1), when participants knew that each man occurred with an equal number of positive and negative animals (Experiment 2), and in reports of clear memory of pairs that did not co-occur (Experiment 3). The present findings suggest that evaluation causes illusory correlation even when the co-occurring stimuli are not traits or behaviours attributed to the attitude object. The results question the validity of co-occurrence memory judgements as measures of co-occurrence awareness in evaluative conditioning (EC) research.
Intermediate Valence Tuning and Seebeck Coefficient Optimization in Yb-based Low-Temperature Thermoelectric Materials

NASA Astrophysics Data System (ADS)

Lehr, Gloria; Morelli, Donald; Jin, Hyungyu; Heremans, Joseph

2014-03-01

Several Yb-based intermediate valence compounds have unique thermoelectric properties at low temperatures. These materials are interesting to study for niche applications such as cryogenic Peltier cooling of infrared sensors on satellites. Elements of different sizes, which form isostructural compounds, are used to form solid solutions creating a chemical pressure (smaller atoms - Sc) or relaxation (larger atoms - La) to alter the volume of the unit cell and thereby manipulate the average Yb valence. Magnetic susceptibility measurements show a strong correlation between the Seebeck coefficient and the ratio of trivalent to divalent Yb in these compounds. Two different Yb-based solid solution systems, Yb1-xScxAl2 and Yb1-xLaxCu2Si2, demonstrate that the concentration of Yb can be used to tune both the magnitude of the Seebeck coefficient as well as the temperature at which its absolute maximum occurs. This work is supported by Michigan State University and AFOSR-MURI ``Cryogenic Peltier Cooling'' Contract #FA9550-10-1-0533.
Neuroimaging self-esteem: a fMRI study of individual differences in women

PubMed Central

Lundberg, Erica; Brimson-Théberge, Melanie; Théberge, Jean

2013-01-01

Although neuroimaging studies strongly implicate the medial prefrontal cortex (ventral and dorsal), cingulate gyrus (anterior and posterior), precuneus and temporoparietal cortex in mediating self-referential processing (SRP), little is known about the neural bases mediating individual differences in valenced SRP, that is, processes intrinsic to self-esteem. This study investigated the neural correlates of experimentally engendered valenced SRP via the Visual–Verbal Self-Other Referential Processing Task in 20 women with fMRI. Participants viewed pictures of themselves or unknown other women during separate trials while covertly rehearsing ‘I am’ or ‘She is’, followed by reading valenced trait adjectives, thus variably associating the self/other with positivity/negativity. Response within dorsal and ventral medial prefrontal cortex, cingulate cortex and left temporoparietal cortex varied with individual differences in both pre-task rated self-descriptiveness of the words, as well as task-induced affective responses. Results are discussed as they relate to a social cognitive and affective neuroscience view of self-esteem. PMID:22403154
On the Highest Oxidation States of Metal Elements in MO4 Molecules (M = Fe, Ru, Os, Hs, Sm, and Pu).

PubMed

Huang, Wei; Xu, Wen-Hua; Schwarz, W H E; Li, Jun

2016-05-02

Metal tetraoxygen molecules (MO4, M = Fe, Ru, Os, Hs, Sm, Pu) of all metal atoms M with eight valence electrons are theoretically studied using density functional and correlated wave function approaches. The heavier d-block elements Ru, Os, Hs are confirmed to form stable tetraoxides of Td symmetry in (1)A1 electronic states with empty metal d(0) valence shell and closed-shell O(2-) ligands, while the 3d-, 4f-, and 5f-elements Fe, Sm, and Pu prefer partial occupation of their valence shells and peroxide or superoxide ligands at lower symmetry structures with various spin couplings. The different geometric and electronic structures and chemical bonding types of the six iso-stoichiometric species are explained in terms of atomic orbital energies and orbital radii. The variations found here contribute to our general understanding of the periodic trends of oxidation states across the periodic table.
Right hemisphere or valence hypothesis, or both? The processing of hybrid faces in the intact and callosotomized brain.

PubMed

Prete, Giulia; Laeng, Bruno; Fabri, Mara; Foschi, Nicoletta; Tommasi, Luca

2015-02-01

The valence hypothesis and the right hemisphere hypothesis in emotion processing have been alternatively supported. To better disentangle the two accounts, we carried out two studies, presenting healthy participants and an anterior callosotomized patient with 'hybrid faces', stimuli created by superimposing the low spatial frequencies of an emotional face to the high spatial frequencies of the same face in a neutral expression. In both studies we asked participants to judge the friendliness level of stimuli, which is an indirect measure of the processing of emotional information, despite this remaining "invisible". In Experiment 1 we presented hybrid faces in a divided visual field paradigm using different tachistoscopic presentation times; in Experiment 2 we presented hybrid chimeric faces in canonical view and upside-down. In Experiments 3 and 4 we tested a callosotomized patient, with spared splenium, in similar paradigms as those used in Experiments 1 and 2. Results from Experiments 1 and 3 were consistent with the valence hypothesis, whereas results of Experiments 2 and 4 were consistent with the right hemisphere hypothesis. This study confirms that the low spatial frequencies of emotional faces influence the social judgments of observers, even when seen for 28 ms (Experiment 1), possibly by means of configural analysis (Experiment 2). The possible roles of the cortical and subcortical emotional routes in these tasks are discussed in the light of the results obtained in the callosotomized patient. We propose that the right hemisphere and the valence accounts are not mutually exclusive, at least in the case of subliminal emotion processing. Copyright © 2015 Elsevier Ltd. All rights reserved.
Electrophysiological evidence of the time course of attentional bias in non-patients reporting symptoms of depression with and without co-occurring anxiety

PubMed Central

Sass, Sarah M.; Heller, Wendy; Fisher, Joscelyn E.; Silton, Rebecca L.; Stewart, Jennifer L.; Crocker, Laura D.; Edgar, J. Christopher; Mimnaugh, Katherine J.; Miller, Gregory A.

2014-01-01

Anxiety is characterized by attentional biases to threat, but findings are inconsistent for depression. To address this inconsistency, the present study systematically assessed the role of co-occurring anxiety in attentional bias in depression. In addition, the role of emotional valence, arousal, and gender was explored. Ninety-two non-patients completed the Penn State Worry Questionnaire (Meyer et al., 1990; Molina and Borkovec, 1994) and portions of the Mood and Anxiety Symptom Questionnaire (Watson et al., 1995a,1995b). Individuals reporting high levels of depression and low levels of anxiety (depression only), high levels of depression and anxiety (combined), or low levels of both (control) completed an emotion-word Stroop task during event-related brain potential recording. Pleasant and unpleasant words were matched on emotional arousal level. An attentional bias was not evident in the depression-only group. Women in the combined group had larger N200 amplitude for pleasant than unpleasant stimuli, and the combined group as a whole had larger right-lateralized P300 amplitude for pleasant than unpleasant stimuli, consistent with an early and later attentional bias that is specific to unpleasant valence in the combined group. Men in the control group had larger N200 amplitude for pleasant than unpleasant stimuli, consistent with an early attentional bias that is specific to pleasant valence. The present study indicates that the nature and time course of attention prompted by emotional valence and not arousal differentiates depression with and without anxiety, with some evidence of gender moderating early effects. Overall, results suggest that co-occurring anxiety is more important than previously acknowledged in demonstrating evidence of attentional biases in depression. PMID:24782804

On the Acoustics of Emotion in Audio: What Speech, Music, and Sound have in Common

PubMed Central

Weninger, Felix; Eyben, Florian; Schuller, Björn W.; Mortillaro, Marcello; Scherer, Klaus R.

2013-01-01

Without doubt, there is emotional information in almost any kind of sound received by humans every day: be it the affective state of a person transmitted by means of speech; the emotion intended by a composer while writing a musical piece, or conveyed by a musician while performing it; or the affective state connected to an acoustic event occurring in the environment, in the soundtrack of a movie, or in a radio play. In the field of affective computing, there is currently some loosely connected research concerning either of these phenomena, but a holistic computational model of affect in sound is still lacking. In turn, for tomorrow’s pervasive technical systems, including affective companions and robots, it is expected to be highly beneficial to understand the affective dimensions of “the sound that something makes,” in order to evaluate the system’s auditory environment and its own audio output. This article aims at a first step toward a holistic computational model: starting from standard acoustic feature extraction schemes in the domains of speech, music, and sound analysis, we interpret the worth of individual features across these three domains, considering four audio databases with observer annotations in the arousal and valence dimensions. In the results, we find that by selection of appropriate descriptors, cross-domain arousal, and valence regression is feasible achieving significant correlations with the observer annotations of up to 0.78 for arousal (training on sound and testing on enacted speech) and 0.60 for valence (training on enacted speech and testing on music). The high degree of cross-domain consistency in encoding the two main dimensions of affect may be attributable to the co-evolution of speech and music from multimodal affect bursts, including the integration of nature sounds for expressive effects. PMID:23750144
Effects of mindful-attention and compassion meditation training on amygdala response to emotional stimuli in an ordinary, non-meditative state

PubMed Central

Desbordes, Gaëlle; Negi, Lobsang T.; Pace, Thaddeus W. W.; Wallace, B. Alan; Raison, Charles L.; Schwartz, Eric L.

2012-01-01

The amygdala has been repeatedly implicated in emotional processing of both positive and negative-valence stimuli. Previous studies suggest that the amygdala response to emotional stimuli is lower when the subject is in a meditative state of mindful-attention, both in beginner meditators after an 8-week meditation intervention and in expert meditators. However, the longitudinal effects of meditation training on amygdala responses have not been reported when participants are in an ordinary, non-meditative state. In this study, we investigated how 8 weeks of training in meditation affects amygdala responses to emotional stimuli in subjects when in a non-meditative state. Healthy adults with no prior meditation experience took part in 8 weeks of either Mindful Attention Training (MAT), Cognitively-Based Compassion Training (CBCT; a program based on Tibetan Buddhist compassion meditation practices), or an active control intervention. Before and after the intervention, participants underwent an fMRI experiment during which they were presented images with positive, negative, and neutral emotional valences from the IAPS database while remaining in an ordinary, non-meditative state. Using a region-of-interest analysis, we found a longitudinal decrease in right amygdala activation in the Mindful Attention group in response to positive images, and in response to images of all valences overall. In the CBCT group, we found a trend increase in right amygdala response to negative images, which was significantly correlated with a decrease in depression score. No effects or trends were observed in the control group. This finding suggests that the effects of meditation training on emotional processing might transfer to non-meditative states. This is consistent with the hypothesis that meditation training may induce learning that is not stimulus- or task-specific, but process-specific, and thereby may result in enduring changes in mental function. PMID:23125828
Structural, vibrational, and quasiparticle properties of the Peierls semiconductor BaBiO3 : A hybrid functional and self-consistent GW+vertex-corrections study

NASA Astrophysics Data System (ADS)

Franchini, C.; Sanna, A.; Marsman, M.; Kresse, G.

2010-02-01

BaBiO3 is characterized by a charge disproportionation with half of the Bi atoms possessing a valence 3+ and half a valence 5+ . Because of self-interaction errors, local- and semilocal-density functionals fail to describe the charge disproportionation quantitatively, yielding a too small structural distortion and no band gap. Using hybrid functionals, we obtain a satisfactory description of the structural, electronic, optical, and vibrational properties of BaBiO3 . The results obtained using GW (Green’s function G and screened Coulomb potential W) based schemes on top of hybrid functionals, including fully self-consistent GW calculations with vertex corrections in the dielectric screening, qualitatively confirm the Heyd-Scuseria-Ernzerhof picture but a systematic overestimation of the band gap by about 0.4 eV is observed.
On the Dominance of Attitude Emotionality.

PubMed

Rocklage, Matthew D; Fazio, Russell H

2016-02-01

Many situations in our lives require us to make relatively quick decisions as whether to approach or avoid a person or object, buy or pass on a product, or accept or reject an offer. These decisions are particularly difficult when there are both positive and negative aspects to the object. How do people go about navigating this conflict to come to a summary judgment? Using the Evaluative Lexicon (EL), we demonstrate across three studies, 7,700 attitude expressions, and nearly 50 different attitude objects that when positivity and negativity conflict, the valence that is based more on emotion is more likely to dominate. Furthermore, individuals are also more consistent in the expression of their univalent summary judgments when they involve greater emotionality. In sum, valence that is based on emotion tends to dominate when resolving ambivalence and also helps individuals to remain consistent when offering quick judgments. © 2015 by the Society for Personality and Social Psychology, Inc.
Covert brand recognition engages emotion-specific brain networks.

PubMed

Casarotto, Silvia; Ricciardi, Emiliano; Romani, Simona; Dalli, Daniele; Pietrini, Pietro

2012-12-01

Consumer goods' brands have become a major driver of consumers' choice: they have got symbolic, relational and even social properties that add substantial cultural and affective value to goods and services. Therefore, measuring the role of brands in consumers' cognitive and affective processes would be very helpful to better understand economic decision making. This work aimed at finding the neural correlates of automatic, spontaneous emotional response to brands, showing how deeply integrated are consumption symbols within the cognitive and affective processes of individuals. Functional magnetic resonance imaging (fMRI) was measured during a visual oddball paradigm consisting in the presentation of scrambled pictures as frequent stimuli, colored squares as targets, and brands and emotional pictures (selected from the International Affective Picture System [IAPS]) as emotionally-salient distractors. Affective rating of brands was assessed individually after scanning by a validated questionnaire. Results showed that, similarly to IAPS pictures, brands activated a well-defined emotional network, including amygdala and dorsolateral prefrontal cortex, highly specific of affective valence. In conclusion, this work identified the neural correlates of brands within cognitive and affective processes of consumers.
Electrostatic correlations at the Stern layer: Physics or chemistry?

NASA Astrophysics Data System (ADS)

Travesset, A.; Vangaveti, S.

2009-11-01

We introduce a minimal free energy describing the interaction of charged groups and counterions including both classical electrostatic and specific interactions. The predictions of the model are compared against the standard model for describing ions next to charged interfaces, consisting of Poisson-Boltzmann theory with additional constants describing ion binding, which are specific to the counterion and the interfacial charge ("chemical binding"). It is shown that the "chemical" model can be appropriately described by an underlying "physical" model over several decades in concentration, but the extracted binding constants are not uniquely defined, as they differ depending on the particular observable quantity being studied. It is also shown that electrostatic correlations for divalent (or higher valence) ions enhance the surface charge by increasing deprotonation, an effect not properly accounted within chemical models. The charged phospholipid phosphatidylserine is analyzed as a concrete example with good agreement with experimental results. We conclude with a detailed discussion on the limitations of chemical or physical models for describing the rich phenomenology of charged interfaces in aqueous media and its relevance to different systems with a particular emphasis on phospholipids.
Tracking Emotional Valence: The Role of the Orbitofrontal Cortex

PubMed Central

Goodkind, Madeleine S.; Sollberger, Marc; Gyurak, Anett; Rosen, Howard J.; Rankin, Katherine; Miller, Bruce; Levenson, Robert

2011-01-01

Successful navigation of the social world requires the ability to recognize and track emotions as they unfold and change dynamically. Neuroimaging and neurological studies of emotion recognition have primarily focused on the ability to identify the emotion shown in static photographs of facial expressions, showing correlations with the amygdala as well as temporal and frontal brain regions. In the current study we examined the neural correlates of continuously tracking dynamically-changing emotions. Fifty-nine patients with diverse neurodegenerative diseases used a rating dial to track continuously how positive or how negative the character in a film clip felt. Tracking accuracy was determined by comparing participants’ ratings with the ratings of 10 normal control participants. The relationship between tracking accuracy and regional brain tissue content was examined using voxel-based morphometry. Low tracking accuracy was primarily associated with gray matter loss in the right lateral orbitofrontal cortex (OFC). Our finding that the right OFC is critical to the ability to track dynamically-changing emotions is consistent with previous research showing right OFC involvement in both socioemotional understanding and modifying responding in changing situations. PMID:21425397
Core-core and core-valence correlation

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

1988-01-01

The effect of 1s core correlation on properties and energy separations are analyzed using full configuration-interaction (FCI) calculations. The Be1S - 1P, the C 3P - 5S,m and CH(+) 1Sigma(+) - 1Pi separations, and CH(+) spectroscopic constants, dipole moment, and 1Sigma(+) - 1Pi transition dipole moment have been studied. The results of the FCI calculations are compared to those obtained using approximate methods.
Photoemission analysis of chemically modified TlBr surfaces for improved radiation detectors

NASA Astrophysics Data System (ADS)

Nelson, A. J.; Lee, J.-S.; Stanford, J. A.; Grant, W. K.; Voss, L. F.; Beck, P. R.; Graff, R. T.; Swanberg, E. L.; Conway, A. M.; Nikolic, R. J.; Payne, S. A.; Kim, H.; Cirignano, L. J.; Shah, K.

2013-09-01

Device-grade TlBr was subjected to various chemical treatments used in room temperature radiation detector fabrication to determine the resulting surface composition and electronic structure. Samples of as polished TlBr were treated separately with 2%Br:MeOH, 10%HF, 10%HCl and 96%SOCl2 solutions. High-resolution photoemission measurements on the valence band electronic structure and Tl 4f, Br 3d, Cl 2p and S 2p core lines were used to evaluate surface chemistry. Results suggest anion substitution at the surface with subsequent shallow heterojunction formation. Surface chemistry and valence band electronic structure were further correlated with the goal of optimizing the long-term stability and radiation response.
Correlated thermoelectrics

NASA Astrophysics Data System (ADS)

Zlatić, V.

2008-05-01

In the first part of these lecture notes we introduce the phenomenological equations for describing the heat and charge transport in thermoelectric samples. We discuss the solution obtained for various boundary conditions that are appropriate for the homogeneous and inhomogeneous thermoelectrics. In the second part we develop the formalism for a linear-response many-body description of the transport properties of correlated electrons. By properly determining the local heat-current operator we show that the Jonson-Mahan theorem applies to the Hamiltonians that are commonly used for the intermetallic compounds with Cerium, Europium and Ytterbium ions, so the various thermal-transport coefficient integrands are related by powers of frequency. We illustrate how to use this formalism by calculating the thermoelectric properties of the periodic Anderson model and, then, show that these results explain the experimental data on heavy fermions and valence fluctuators. Finally, we calculate the thermoelectric properties of the Falicov-Kimball model and use the results to explain the anomalous features of the intermetallic compounds in which one observes the valence-change transition.
The valence-fluctuating ground state of plutonium

DOE PAGES

Janoschek, Marc; Das, Pinaki; Chakrabarti, Bismayan; ...

2015-07-10

A central issue in material science is to obtain understanding of the electronic correlations that control complex materials. Such electronic correlations frequently arise because of the competition of localized and itinerant electronic degrees of freedom. Although the respective limits of well-localized or entirely itinerant ground states are well understood, the intermediate regime that controls the functional properties of complex materials continues to challenge theoretical understanding. We have used neutron spectroscopy to investigate plutonium, which is a prototypical material at the brink between bonding and nonbonding configurations. In addition, our study reveals that the ground state of plutonium is governed bymore » valence fluctuations, that is, a quantum mechanical superposition of localized and itinerant electronic configurations as recently predicted by dynamical mean field theory. Our results not only resolve the long-standing controversy between experiment and theory on plutonium’s magnetism but also suggest an improved understanding of the effects of such electronic dichotomy in complex materials.« less
Emotional connotations of words related to authority and community.

PubMed

Schauenburg, Gesche; Ambrasat, Jens; Schröder, Tobias; von Scheve, Christian; Conrad, Markus

2015-09-01

We present a database of 858 German words from the semantic fields of authority and community, which represent core dimensions of human sociality. The words were selected on the basis of co-occurrence profiles of representative keywords for these semantic fields. All words were rated along five dimensions, each measured by a bipolar semantic-differential scale: Besides the classic dimensions of affective meaning (valence, arousal, and potency), we collected ratings of authority and community with newly developed scales. The results from cluster, correlational, and multiple regression analyses on the rating data suggest a robust negativity bias for authority valuation among German raters recruited via university mailing lists, whereas community ratings appear to be rather unrelated to the well-established affective dimensions. Furthermore, our data involve a strong overall negative correlation-rather than the classical U-shaped distribution-between valence and arousal for socially relevant concepts. Our database provides a valuable resource for research questions at the intersection of cognitive neuroscience and social psychology. It can be downloaded as supplemental materials with this article.
Resonances in positron-potassium (e +-K) system with natural and unnatural parities

NASA Astrophysics Data System (ADS)

Umair, M.; Jonsell, S.

2016-01-01

We present an investigation of resonances with natural and unnatural parities in the positron-potassium system using the complex scaling method. A model potential is used to represent the interaction between the core and the valence electron. Explicitly correlated Gaussian wave functions are used to represent the correlation effects between the valence electron, the positron and the K+ core. Resonance energies and widths for two partial waves (S- and P-wave) below the {{K}}(4p,5 s,5p,4 d,4f) excitation thresholds and positronium n = 2 formation threshold are calculated for natural parity. Resonance states for P e below the {{K}}(4d) excitation threshold and positronium n = 2, 3 formation thresholds are calculated for unnatural parity which has not been previously reported. Below both positronium thresholds we have found a dipole series of resonances, with binding energies scaling in good agreement with exceptions from an analytical calculation. The present results are compared with those in the literature.
Feelings or Words? Understanding the Content in Self-Report Ratings of Experienced Emotion

PubMed Central

Barrett, Lisa Feldman

2005-01-01

People differ in the extent to which their verbal reports of experienced emotion are valence focused or arousal focused. Three multimethod studies are reported to explore whether differential focus reflects individual differences in the cognitive structure of emotion language versus differences in phenomenological experience. Although there was some evidence that valence focus and arousal focus were linked to variations differences in cognitive structure, the findings are also consistent with the view that self-report ratings are being driven by the properties of the feelings that are being reported. Implications for the study of experienced emotion are discussed. PMID:15301632
Electronic Structure of HgBa2CaCu2O(6+delta) Epitaxial films measured by x-ray Photoemission

NASA Technical Reports Server (NTRS)

Vasquez, R. P.; Rupp, M.; Gupta, A.; Tsuei, C. C.

1995-01-01

The electronic structure and chemical states of HgBa2CaCu20(sub 6 + delta), epitaxial films have been studied with x-ray photelectron spectroscopy. Signals from the superconducting phase dominate all the core-level spectra, and a clear Fermi edge is observed in the valence-band region. The Ba, Ca, Cu, and O core levels are similar to those of Tl2Ba2CaCu208(+)O(sub 6 + delta), but distinct differences are observed in the valence bands which are consistent with differences in the calculated densities of states.
The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study

DOE PAGES

Theis, Daniel; Ivanic, Joseph; Windus, Theresa L.; ...

2016-03-10

The metastable ring structure of the ozone 1 1A 1 ground state, which theoretical calculations have shown to exist, has so far eluded experimental detection. An accurate prediction for the energy difference between this isomer and the lower open structure is therefore of interest, as is a prediction for the isomerization barrier between them, which results from interactions between the lowest two 1A 1 states. In the present work, valence correlated energies of the 1 1A 1 state and the 2 1A 1 state were calculated at the 1 1A 1 open minimum, the 1 1A 1 ring minimum, themore » transition state between these two minima, the minimum of the 2 1A 1 state, and the conical intersection between the two states. The geometries were determined at the full-valence multi-configuration self-consistent-field level. Configuration interaction (CI) expansions up to quadruple excitations were calculated with triple-zeta atomic basis sets. The CI expansions based on eight different reference configuration spaces were explored. To obtain some of the quadruple excitation energies, the method of CorrelationEnergy Extrapolation by Intrinsic Scaling was generalized to the simultaneous extrapolation for two states. This extrapolation method was shown to be very accurate. On the other hand, none of the CI expansions were found to have converged to millihartree (mh) accuracy at the quadruple excitation level. The data suggest that convergence to mh accuracy is probably attained at the sextuple excitation level. On the 11A1 state, the present calculations yield the estimates of (ring minimum—open minimum) ~45–50 mh and (transition state—open minimum) ~85–90 mh. For the (2 1A 1– 1A 1) excitation energy, the estimate of ~130–170 mh is found at the open minimum and 270–310 mh at the ring minimum. At the transition state, the difference (2 1A 1– 1A 1) is found to be between 1 and 10 mh. The geometry of the transition state on the 11A1 surface and that of the minimum on the 2 1A 1 surface nearly coincide. More accurate predictions of the energydifferences also require CI expansions to at least sextuple excitations with respect to the valence space. Furthermore, for every wave function considered, the omission of the correlations of the 2s oxygen orbitals, which is a widely used approximation, was found to cause errors of about ±10 mh with respect to the energy differences.« less
The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Theis, Daniel; Ivanic, Joseph; Windus, Theresa L.

The metastable ring structure of the ozone 1 1A 1 ground state, which theoretical calculations have shown to exist, has so far eluded experimental detection. An accurate prediction for the energy difference between this isomer and the lower open structure is therefore of interest, as is a prediction for the isomerization barrier between them, which results from interactions between the lowest two 1A 1 states. In the present work, valence correlated energies of the 1 1A 1 state and the 2 1A 1 state were calculated at the 1 1A 1 open minimum, the 1 1A 1 ring minimum, themore » transition state between these two minima, the minimum of the 2 1A 1 state, and the conical intersection between the two states. The geometries were determined at the full-valence multi-configuration self-consistent-field level. Configuration interaction (CI) expansions up to quadruple excitations were calculated with triple-zeta atomic basis sets. The CI expansions based on eight different reference configuration spaces were explored. To obtain some of the quadruple excitation energies, the method of CorrelationEnergy Extrapolation by Intrinsic Scaling was generalized to the simultaneous extrapolation for two states. This extrapolation method was shown to be very accurate. On the other hand, none of the CI expansions were found to have converged to millihartree (mh) accuracy at the quadruple excitation level. The data suggest that convergence to mh accuracy is probably attained at the sextuple excitation level. On the 11A1 state, the present calculations yield the estimates of (ring minimum—open minimum) ~45–50 mh and (transition state—open minimum) ~85–90 mh. For the (2 1A 1– 1A 1) excitation energy, the estimate of ~130–170 mh is found at the open minimum and 270–310 mh at the ring minimum. At the transition state, the difference (2 1A 1– 1A 1) is found to be between 1 and 10 mh. The geometry of the transition state on the 11A1 surface and that of the minimum on the 2 1A 1 surface nearly coincide. More accurate predictions of the energydifferences also require CI expansions to at least sextuple excitations with respect to the valence space. Furthermore, for every wave function considered, the omission of the correlations of the 2s oxygen orbitals, which is a widely used approximation, was found to cause errors of about ±10 mh with respect to the energy differences.« less
Electronic structure and magnetic anisotropy of L1{sub 0}-FePt thin film studied by hard x-ray photoemission spectroscopy and first-principles calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ueda, S.; Synchrotron X-ray Station at SPring-8, National Institute for Materials Science, Sayo, Hyogo 679-5148; Mizuguchi, M.

2016-07-25

We have studied the electronic structure of the L1{sub 0} ordered FePt thin film by hard x-ray photoemission spectroscopy (HAXPES), cluster model, and first-principles calculations to investigate the relationship between the electronic structure and perpendicular magneto-crystalline anisotropy (MCA). The Fe 2p core-level HAXPES spectrum of the ordered film revealed the strong electron correlation in the Fe 3d states and the hybridization between the Fe 3d and Pt 5d states. By comparing the experimental valence band structure with the theoretical density of states, the strong electron correlation in the Fe 3d states modifies the valence band electronic structure of the L1{submore » 0} ordered FePt thin film through the Fe 3d-Pt 5d hybridization. These results strongly suggest that the strong electron correlation effect in the Fe 3d states and the Fe 3d-Pt 5d hybridization as well as the spin-orbit interaction in the Pt 5d states play important roles in the perpendicular MCA for L1{sub 0}-FePt.« less
Aluminum and gold deposition on cleaved single crystals of Bi2CaSr2Cu2O8 superconductor

NASA Astrophysics Data System (ADS)

Wells, B. O.; Lindberg, P. A. P.; Shen, Z.-X.; Dessau, D. S.; Lindau, I.; Spicer, W. E.; Mitzi, D. B.; Kapitulnik, A.

1989-02-01

We have used photoelectron spectroscopy to study the changes in the electronic structure of cleaved, single crystal Bi2CaSr2Cu2O8 caused by deposition of aluminum and gold. Al reacts strongly with the superconductor surface. Even the lowest coverages of Al reduces the valency of Cu in the superconductor, draws oxygen out of the bulk, and strongly modifies the electronic states in the valence band. The Au shows little reaction with the superconductor surface. Underneath Au, the Cu valency is unchanged and the core peaks show no chemically shifted components. Au appears to passivate the surface of the superconductor and thus may aid in the processing of the Bi-Ca-Sr-Cu-O material. These results are consistent with earlier studies of Al and Au interfaces with other, polycrystalline oxide superconductors. Comparing with our own previous results, we conclude that Au is superior to Ag in passivating the Bi-Ca-Sr-Cu-O surface.
Two Sides of Emotion: Exploring Positivity and Negativity in Six Basic Emotions across Cultures.

PubMed

An, Sieun; Ji, Li-Jun; Marks, Michael; Zhang, Zhiyong

2017-01-01

We employ a novel paradigm to test whether six basic emotions (sadness, fear, disgust, anger, surprise, and happiness; Ekman, 1992) contain both negativity and positivity, as opposed to consisting of a single continuum between negative and positive. We examined the perceived negativity and positivity of these emotions in terms of their affective and cognitive components among Korean, Chinese, Canadian, and American students. Assessing each emotion at the cognitive and affective levels cross-culturally provides a fairly comprehensive picture of the positivity and negativity of emotions. Affective components were rated as more divergent than cognitive components. Cross-culturally, Americans and Canadians gave higher valence ratings to the salient valence of each emotion, and lower ratings to the non-salient valence of an emotion, compared to Chinese and Koreans. The results suggest that emotions encompass both positivity and negativity, and there were cross-cultural differences in reported emotions. This paradigm complements existing emotion theories, building on past research and allowing for more parsimonious explanations of cross-cultural research on emotion.

Partonic structure of neutral pseudoscalars via two photon transition form factors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Raya, Khepani; Ding, Minghui; Bashir, Adnan

Here, the γγ* → η c,b transition form factors are computed using a continuum approach to the two valence-body bound-state problem in relativistic quantum field theory, and thereby unified with equivalent calculations of electromagnetic pion elastic and transition form factors. The resulting γγ* → η c form factor, G ηc(Q 2), is consistent with available data; significantly, at accessible momentum transfers, Q 2G ηc(Q 2) lies well below its conformal limit. These observations confirm that the leading-twist parton distribution amplitudes of heavy-heavy bound states are compressed relative to the conformal limit. A clear understanding of the distribution of valence quarksmore » within mesons thus emerges, a picture which connects Goldstone modes, built from the lightest quarks in nature, with systems containing the heaviest valence quarks that can now be studied experimentally, and highlights basic facts about manifestations of mass within the Standard Model.« less
Partonic structure of neutral pseudoscalars via two photon transition form factors

DOE PAGES

Raya, Khepani; Ding, Minghui; Bashir, Adnan; ...

2017-04-10

Here, the γγ* → η c,b transition form factors are computed using a continuum approach to the two valence-body bound-state problem in relativistic quantum field theory, and thereby unified with equivalent calculations of electromagnetic pion elastic and transition form factors. The resulting γγ* → η c form factor, G ηc(Q 2), is consistent with available data; significantly, at accessible momentum transfers, Q 2G ηc(Q 2) lies well below its conformal limit. These observations confirm that the leading-twist parton distribution amplitudes of heavy-heavy bound states are compressed relative to the conformal limit. A clear understanding of the distribution of valence quarksmore » within mesons thus emerges, a picture which connects Goldstone modes, built from the lightest quarks in nature, with systems containing the heaviest valence quarks that can now be studied experimentally, and highlights basic facts about manifestations of mass within the Standard Model.« less
Influence of functional groups on the C α-C β chain of L-phenylalanine and its derivatives

NASA Astrophysics Data System (ADS)

Ganesan, Aravindhan; Brunger, Michael; Wang, Feng

2010-07-01

L-phenylalanine ( L-phe) consists of three different functional groups, i.e., phenyl, carboxyl (-COOH) and amino (-NH 2), joining through the C α-C β bridge. Substitution of these groups produces 2-phenethylamine (PEA) and 3-phenylpropionic acid (PPA). Electronic structures of L-phe, PEA and PPA together with smaller "fragments" L-alanine and benzene were determined using density functional theory (DFT), from which core and valence shell ionization spectra were simulated. Comparison of the spectra reveals that core shell ionization energies clearly indicate that the carbon bridge is significantly affected by their functional group substitutions particularly at the C α site. In the valence space, quite unexpectedly, the frontier orbitals are concentrated on the benzene group although some energy splitting is observed. The orbitals which significantly affect the C α-C β carbon backbone are from the inner valence shell in the ionization energy region of 20-26 eV of the molecules.
Neural mechanisms underlying valence inferences to sound: The role of the right angular gyrus.

PubMed

Bravo, Fernando; Cross, Ian; Hawkins, Sarah; Gonzalez, Nadia; Docampo, Jorge; Bruno, Claudio; Stamatakis, Emmanuel Andreas

2017-07-28

We frequently infer others' intentions based on non-verbal auditory cues. Although the brain underpinnings of social cognition have been extensively studied, no empirical work has yet examined the impact of musical structure manipulation on the neural processing of emotional valence during mental state inferences. We used a novel sound-based theory-of-mind paradigm in which participants categorized stimuli of different sensory dissonance level in terms of positive/negative valence. Whilst consistent with previous studies which propose facilitated encoding of consonances, our results demonstrated that distinct levels of consonance/dissonance elicited differential influences on the right angular gyrus, an area implicated in mental state attribution and attention reorienting processes. Functional and effective connectivity analyses further showed that consonances modulated a specific inhibitory interaction from associative memory to mental state attribution substrates. Following evidence suggesting that individuals with autism may process social affective cues differently, we assessed the relationship between participants' task performance and self-reported autistic traits in clinically typical adults. Higher scores on the social cognition scales of the AQ were associated with deficits in recognising positive valence in consonant sound cues. These findings are discussed with respect to Bayesian perspectives on autistic perception, which highlight a functional failure to optimize precision in relation to prior beliefs. Copyright © 2017 Elsevier Ltd. All rights reserved.
Electronic structure and shearing in nanolaminated ternary carbides

NASA Astrophysics Data System (ADS)

Music, Denis; Sun, Zhimei; Voevodin, Andrey A.; Schneider, Jochen M.

2006-07-01

We have studied shearing in M 2AlC phases (M=Sc,Y,La,Ti,Zr,Hf,V,Nb,Ta,Cr,Mo,W) using ab initio calculations. We propose that these phases can be classified into two groups based on the valence electron concentration induced changes in C 44. One group comprises M=V B and VIB, where the C 44 values are approximately 170 GPa and independent of the corresponding MC. The other group includes M=IIIB and IVB, where the C 44 shows a linear dependency with the corresponding MC. This may be understood based on the electronic structure: shear resistant bands are filled in M 2AlC phases with M=V B and VIB, while they are not completely filled when M=IIIB and IVB. This notion is also consistent with our stress-strain analysis. These valence electron concentration induced changes in shear behaviour were compared to previously published valence electron concentration induced changes in compression behaviour [Z. Sun, D. Music, R. Ahuja, S. Li, J.M. Schneider, Phys. Rev. B 70 (2004) 092102]. These classification proposals exhibit identical critical valence electron concentration values for the group boundary. However, the physical mechanisms are not identical: the classification proposal for the bulk modulus is based on MC-A coupling, while shearing is based on MC-MC coupling.
Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sylvetsky, Nitai, E-mail: gershom@weizmann.ac.il; Martin, Jan M. L., E-mail: gershom@weizmann.ac.il; Peterson, Kirk A., E-mail: kipeters@wsu.edu

2016-06-07

In the context of high-accuracy computational thermochemistry, the valence coupled cluster with all singles and doubles (CCSD) correlation component of molecular atomization energies presents the most severe basis set convergence problem, followed by the (T) component. In the present paper, we make a detailed comparison, for an expanded version of the W4-11 thermochemistry benchmark, between, on the one hand, orbital-based CCSD/AV{5,6}Z + d and CCSD/ACV{5,6}Z extrapolation, and on the other hand CCSD-F12b calculations with cc-pVQZ-F12 and cc-pV5Z-F12 basis sets. This latter basis set, now available for H–He, B–Ne, and Al–Ar, is shown to be very close to the basis setmore » limit. Apparent differences (which can reach 0.35 kcal/mol for systems like CCl{sub 4}) between orbital-based and CCSD-F12b basis set limits disappear if basis sets with additional radial flexibility, such as ACV{5,6}Z, are used for the orbital calculation. Counterpoise calculations reveal that, while total atomization energies with V5Z-F12 basis sets are nearly free of BSSE, orbital calculations have significant BSSE even with AV(6 + d)Z basis sets, leading to non-negligible differences between raw and counterpoise-corrected extrapolated limits. This latter problem is greatly reduced by switching to ACV{5,6}Z core-valence basis sets, or simply adding an additional zeta to just the valence orbitals. Previous reports that all-electron approaches like HEAT (high-accuracy extrapolated ab-initio thermochemistry) lead to different CCSD(T) limits than “valence limit + CV correction” approaches like Feller-Peterson-Dixon and Weizmann-4 (W4) theory can be rationalized in terms of the greater radial flexibility of core-valence basis sets. For (T) corrections, conventional CCSD(T)/AV{Q,5}Z + d calculations are found to be superior to scaled or extrapolated CCSD(T)-F12b calculations of similar cost. For a W4-F12 protocol, we recommend obtaining the Hartree-Fock and valence CCSD components from CCSD-F12b/cc-pV{Q,5}Z-F12 calculations, but the (T) component from conventional CCSD(T)/aug’-cc-pV{Q,5}Z + d calculations using Schwenke’s extrapolation; post-CCSD(T), core-valence, and relativistic corrections are to be obtained as in the original W4 theory. W4-F12 is found to agree slightly better than W4 with ATcT (active thermochemical tables) data, at a substantial saving in computation time and especially I/O overhead. A W4-F12 calculation on benzene is presented as a proof of concept.« less
Emotional Cues during Simultaneous Face and Voice Processing: Electrophysiological Insights

PubMed Central

Liu, Taosheng; Pinheiro, Ana; Zhao, Zhongxin; Nestor, Paul G.; McCarley, Robert W.; Niznikiewicz, Margaret A.

2012-01-01

Both facial expression and tone of voice represent key signals of emotional communication but their brain processing correlates remain unclear. Accordingly, we constructed a novel implicit emotion recognition task consisting of simultaneously presented human faces and voices with neutral, happy, and angry valence, within the context of recognizing monkey faces and voices task. To investigate the temporal unfolding of the processing of affective information from human face-voice pairings, we recorded event-related potentials (ERPs) to these audiovisual test stimuli in 18 normal healthy subjects; N100, P200, N250, P300 components were observed at electrodes in the frontal-central region, while P100, N170, P270 were observed at electrodes in the parietal-occipital region. Results indicated a significant audiovisual stimulus effect on the amplitudes and latencies of components in frontal-central (P200, P300, and N250) but not the parietal occipital region (P100, N170 and P270). Specifically, P200 and P300 amplitudes were more positive for emotional relative to neutral audiovisual stimuli, irrespective of valence, whereas N250 amplitude was more negative for neutral relative to emotional stimuli. No differentiation was observed between angry and happy conditions. The results suggest that the general effect of emotion on audiovisual processing can emerge as early as 200 msec (P200 peak latency) post stimulus onset, in spite of implicit affective processing task demands, and that such effect is mainly distributed in the frontal-central region. PMID:22383987
First Ti-XANES analyses of refractory inclusions from Murchison

DOE Office of Scientific and Technical Information (OSTI.GOV)

Simon, S.B.; Sutton, S.R.; Grossman, L.

2009-03-23

Ti valence in refractory phases is an important recorder of redox conditions in the early solar nebula. We report the valence of Ti in pyroxene, spinel and hibonite in spinel-hibonite and spinel-pyroxene inclusions and in a coarse hibonite grain. A system of solar composition is so reducing that Ti{sup 3+} and Ti{sup 4+} can coexist, making the valence of Ti a valuable indicator of f{sub O2} conditions during formation of nebular materials. The Ti{sup 3+}/Ti{sup 4+} ratios observed in the Ti-rich phases fassaite and rhoenite in coarse-grained refractory inclusions from CV3 chondrites have been shown to be quantitatively consistent withmore » formation in a gas of solar composition (log f{sub O2} = IW-6.8), but these are the only objects in chondrites for which this is the case. Here, we report the valence of Ti in various phases in refractory inclusions from the Murchison CM2 chondrite. The second-highest temperature, major-element-bearing phase predicted to condense from a gas of solar composition, hibonite (ideally CaAl{sub 12}O{sub 19}), can contain significant amounts of Ti, but the hibonite structure can have oxygen vacancies, so calculation of Ti valence from stoichiometry of electron probe analyses is not recommended for hibonite. To date, the only reported measurement of Ti valence in meteoritic hibonite was done by electron spin resonance, on coarse crystals from a Murchison hibonite-perovskite-melilite inclusion. Spinel and most of the pyroxene in CM inclusions contain too little Ti for derivation of Ti{sup 3+}/Ti{sup 4+} ratios from electron probe analyses. X-ray absorption near edge spectroscopy (XANES), however, allows determination of Ti valence in relatively Ti-poor phases. In the present work, we apply synchrotron microXANES to a large hibonite grain from Murchison and to spinel-hibonite (sp-hib) and spinel-pyroxene (sp-pyx) inclusions from Murchison, refractory materials whose Ti{sup 3+}/Ti{sup 4+} ratios have not been previously measured. Analysis of these samples allows comparison of Ti valence of (1) pyroxene in sp-pyx inclusions with that of fassaite; (2) spinel in hibonite-bearing with that of hibonite-free inclusions; and (3) hibonite in sp-hib inclusions with that of large, single grains and the previously analyzed sample.« less
Spectroscopy of 50Sc and ab initio calculations of B (M 3 ) strengths

NASA Astrophysics Data System (ADS)

Garnsworthy, A. B.; Bowry, M.; Olaizola, B.; Holt, J. D.; Stroberg, S. R.; Cruz, S.; Georges, S.; Hackman, G.; MacLean, A. D.; Measures, J.; Patel, H. P.; Pearson, C. J.; Svensson, C. E.

2017-10-01

The GRIFFIN spectrometer at TRIUMF-ISAC has been used to study excited states and transitions in 50Sc following the β decay of 50Ca. Branching ratios were determined from the measured γ -ray intensities, and angular correlations of γ rays have been used to firmly assign the spins of excited states. The presence of an isomeric state that decays by an M 3 transition with a B (M 3 ) strength of 13.6(7) W.u. has been confirmed. We compare the first ab initio calculations of B (M 3 ) strengths in light- and medium-mass nuclei from the valence-space in-medium similarity renormalization group approach, using consistently derived effective Hamiltonians and effective M 3 operator. The experimental data are well reproduced for isoscalar M 3 transitions when using bare g factors, but the strength of isovector M 3 transitions are found to be underestimated by an order of magnitude.
Computational study of the reactions of methanol with the hydroperoxyl and methyl radicals. 1. Accurate thermochemistry and barrier heights.

PubMed

Alecu, I M; Truhlar, Donald G

2011-04-07

The reactions of CH(3)OH with the HO(2) and CH(3) radicals are important in the combustion of methanol and are prototypes for reactions of heavier alcohols in biofuels. The reaction energies and barrier heights for these reaction systems are computed with CCSD(T) theory extrapolated to the complete basis set limit using correlation-consistent basis sets, both augmented and unaugmented, and further refined by including a fully coupled treatment of the connected triple excitations, a second-order perturbative treatment of quadruple excitations (by CCSDT(2)(Q)), core-valence corrections, and scalar relativistic effects. It is shown that the M08-HX and M08-SO hybrid meta-GGA density functionals can achieve sub-kcal mol(-1) agreement with the high-level ab initio results, identifying these functionals as important potential candidates for direct dynamics studies on the rates of these and homologous reaction systems.
Structural, electronic and optical properties of LiNbO3 using GGA-PBE and TB-mBJ functionals: A DFT study

NASA Astrophysics Data System (ADS)

Arshad Javid, M.; Khan, Zafar Ullah; Mehmood, Zahid; Nabi, Azeem; Hussain, Fayyaz; Imran, M.; Nadeem, Muhammad; Anjum, Naeem

2018-06-01

In the present work, first-principles calculations were performed to obtain the structural, electronic and optical properties of lithium niobate crystal using two exchange-correlation functionals (GGA-PBE and TB-mBJ). The calculated structural parameters were very close to the experimental values. TB-mBJ functional was found to be good when compared to LDA and GGA functionals in case of bandgap energy of 3.715 eV of lithium niobate. It was observed that the upper valence and lower conduction bands consist mainly the O-2p and Nb-4d states, respectively. Furthermore, calculations for real and imaginary parts of frequency-dependent dielectric function 𝜀(ω) of lithium niobate crystal were performed using TD-DFT method. The ordinary refractive index no(ω), extraordinary refractive index ne(ω), its birefringence and absorption peaks in imaginary dielectric function 𝜀2(ω) were also calculated.
Secondary ion emission from Ti, V, Cu, Ag and Au surfaces under KeV Cs + irradiation

NASA Astrophysics Data System (ADS)

van der Heide, P. A. W.

2005-02-01

Low energy mono-atomic singly charged secondary ion emissions from Ti, V, Cu, Ag and Au substrates during the initial stages of sputtering with Cs + primary ions have been studied. With the exception of the Ag - secondary ions, all exhibited exponential like correlations with the Cs induced work function changes. This, along with the lack of variations in the valence band structure around the Fermi edge, is consistent with resonance charge transfer to/from states located at the Fermi edge. The insensitivity of Ag - to work function appears to stem from the dominance of a separate ion formation process, namely charge transfer into vacant 4d states in the sputtered population, which themselves appear to be produced through collective oscillations. A similar excitation-mediated process involving different levels also appears to be active in the formation of other negatively charged transition metal ions, albeit to a much lesser degree.
Coarse-graining, Electrostatics and pH effects in phospholipid systems

NASA Astrophysics Data System (ADS)

Travesset, Alex; Vangaveti, Sweta

2010-03-01

We introduce a minimal free energy describing the interaction of charged groups and counterions including both classical electrostatic and specific interactions. The predictions of the model are compared against the standard model for describing ions next to charged interfaces, consisting of Poisson-Boltzmann theory with additional constants describing ion binding, which are specific to the counterion and the interfacial charge (``chemical binding''). It is shown that the ``chemical'' model can be appropriately described by an underlying ``physical'' model over several decades in concentration, but the extracted binding constants are not uniquely defined, as they differ depending on the particular observable quantity being studied. It is also shown that electrostatic correlations for divalent (or higher valence) ions enhance the surface charge by increasing deprotonation, an effect not properly accounted within chemical models. The model is applied to the charged phospholipids phosphatidylserine, Phosphatidc acid and Phosphoinositides and implications for different biological processes are discussed.
Sensing emotion in voices: Negativity bias and gender differences in a validation study of the Oxford Vocal ('OxVoc') sounds database.

PubMed

Young, Katherine S; Parsons, Christine E; LeBeau, Richard T; Tabak, Benjamin A; Sewart, Amy R; Stein, Alan; Kringelbach, Morten L; Craske, Michelle G

2017-08-01

Emotional expressions are an essential element of human interactions. Recent work has increasingly recognized that emotional vocalizations can color and shape interactions between individuals. Here we present data on the psychometric properties of a recently developed database of authentic nonlinguistic emotional vocalizations from human adults and infants (the Oxford Vocal 'OxVoc' Sounds Database; Parsons, Young, Craske, Stein, & Kringelbach, 2014). In a large sample (n = 562), we demonstrate that adults can reliably categorize these sounds (as 'positive,' 'negative,' or 'sounds with no emotion'), and rate valence in these sounds consistently over time. In an extended sample (n = 945, including the initial n = 562), we also investigated a number of individual difference factors in relation to valence ratings of these vocalizations. Results demonstrated small but significant effects of (a) symptoms of depression and anxiety with more negative ratings of adult neutral vocalizations (R2 = .011 and R2 = .008, respectively) and (b) gender differences in perceived valence such that female listeners rated adult neutral vocalizations more positively and infant cry vocalizations more negatively than male listeners (R2 = .021, R2 = .010, respectively). Of note, we did not find evidence of negativity bias among other affective vocalizations or gender differences in perceived valence of adult laughter, adult cries, infant laughter, or infant neutral vocalizations. Together, these findings largely converge with factors previously shown to impact processing of emotional facial expressions, suggesting a modality-independent impact of depression, anxiety, and listener gender, particularly among vocalizations with more ambiguous valence. (PsycINFO Database Record (c) 2017 APA, all rights reserved).
Valence-specific conflict moderation in the dorso-medial PFC and the caudate head in emotional speech.

PubMed

Kotz, Sonja A; Dengler, Reinhard; Wittfoth, Matthias

2015-02-01

Emotional speech comprises of complex multimodal verbal and non-verbal information that allows deducting others' emotional states or thoughts in social interactions. While the neural correlates of verbal and non-verbal aspects and their interaction in emotional speech have been identified, there is very little evidence on how we perceive and resolve incongruity in emotional speech, and whether such incongruity extends to current concepts of task-specific prediction errors as a consequence of unexpected action outcomes ('negative surprise'). Here, we explored this possibility while participants listened to congruent and incongruent angry, happy or neutral utterances and categorized the expressed emotions by their verbal (semantic) content. Results reveal valence-specific incongruity effects: negative verbal content expressed in a happy tone of voice increased activation in the dorso-medial prefrontal cortex (dmPFC) extending its role from conflict moderation to appraisal of valence-specific conflict in emotional speech. Conversely, the caudate head bilaterally responded selectively to positive verbal content expressed in an angry tone of voice broadening previous accounts of the caudate head in linguistic control to moderating valence-specific control in emotional speech. Together, these results suggest that control structures of the human brain (dmPFC and subcompartments of the basal ganglia) impact emotional speech differentially when conflict arises. © The Author (2014). Published by Oxford University Press. For Permissions, please email: journals.permissions@oup.com.
Effect of anti-site disorder on magnetism in La2NiMnO6

NASA Astrophysics Data System (ADS)

Pal, Somnath; Sharada Govinda, Goyal, Manik; Mukherjee, Soham; Pal, Banabir; Saha, Rana; Sundaresan, A.; Jana, Somnath; Karis, Olof; Freeland, John W.; Sarma, D. D.

2018-04-01

La2NiMnO6 has been reported to exhibit a paramagnetic to ferromagnetic transition with a transition temperature of ˜260 K. However, most of its magnetic properties, such as the saturation magnetization and even the transition temperature, appear to vary considerably among different reports. This is possibly because the crystallographic structure as well as the extent of the anti-site disorder (ASD) at the Ni/Mn sites are strongly influenced by the choice of synthesis routes. There are diverse reports connecting the extent of ASD to the valencies of Ni and Mn ions, such as Ni2 +-Mn4 + and Ni3 +-Mn3 + , including suggestions of thermally induced valence transitions. Consequently, these reports arrive at very different conclusions on the mechanism behind the magnetic properties of La2NiMnO6 . To address the correlation between ASD and valency, we have carried out a comparative study of two monoclinic La2NiMnO6 polycrystals with different degrees of ASD. Using a combination of x-ray absorption spectroscopy, x-ray magnetic circular dichroism, and magnetometry, we conclude that the valency of the transition metal ions, and the transition temperature, are insensitive to the extent of ASD. However, we find the magnetic moment decreases strongly with an increasing ASD. We attribute this effect to the introduction of antiferromagnetic interactions in the anti-site disordered regions.
Inhibitory deficits for negative information in persons with major depressive disorder.

PubMed

Lau, Mark A; Christensen, Bruce K; Hawley, Lance L; Gemar, Michael S; Segal, Zindel V

2007-09-01

Within Beck's cognitive model of depression, little is known about the mechanism(s) by which activated self-schemas result in the production of negative thoughts. Recent research has demonstrated that inhibitory dysfunction is present in depression, and this deficit is likely valence-specific. However, whether valence-specific inhibitory deficits are associated with increased negative cognition and whether such deficits are specific to depression per se remains unexamined. The authors posit the theory that inhibitory dysfunction may influence the degree to which activated self-schemas result in the production of depressive cognition. Individuals with major depressive disorder (MDD, n=43) versus healthy (n=36) and non-depressed anxious (n=32) controls were assessed on the Prose Distraction Task (PDT), a measure of cognitive inhibition, and the Stop-Signal Task (SST), a measure of motor response inhibition. These two tasks were modified in order to present emotionally valenced semantic stimuli (i.e. negative, neutral, positive). Participants with MDD demonstrated performance impairments on the PDT, which were most pronounced for negatively valenced adjectives, relative to both control groups. Moreover, these impairments correlated with self-report measures of negative thinking and rumination. Conversely, the performance of the MDD participants did not differ from either control group on the SST. Implications of these findings for understanding the mechanisms underlying the development and maintenance of depressive cognition are discussed.
Dynamic neural processing of linguistic cues related to death.

PubMed

Liu, Xi; Shi, Zhenhao; Ma, Yina; Qin, Jungang; Han, Shihui

2013-01-01

Behavioral studies suggest that humans evolve the capacity to cope with anxiety induced by the awareness of death's inevitability. However, the neurocognitive processes that underlie online death-related thoughts remain unclear. Our recent functional MRI study found that the processing of linguistic cues related to death was characterized by decreased neural activity in human insular cortex. The current study further investigated the time course of neural processing of death-related linguistic cues. We recorded event-related potentials (ERP) to death-related, life-related, negative-valence, and neutral-valence words in a modified Stroop task that required color naming of words. We found that the amplitude of an early frontal/central negativity at 84-120 ms (N1) decreased to death-related words but increased to life-related words relative to neutral-valence words. The N1 effect associated with death-related and life-related words was correlated respectively with individuals' pessimistic and optimistic attitudes toward life. Death-related words also increased the amplitude of a frontal/central positivity at 124-300 ms (P2) and of a frontal/central positivity at 300-500 ms (P3). However, the P2 and P3 modulations were observed for both death-related and negative-valence words but not for life-related words. The ERP results suggest an early inverse coding of linguistic cues related to life and death, which is followed by negative emotional responses to death-related information.
Early Neural Markers of Implicit Attitudes: N170 Modulated by Intergroup and Evaluative Contexts in IAT.

PubMed

Ibáñez, Agustín; Gleichgerrcht, Ezequiel; Hurtado, Esteban; González, Ramiro; Haye, Andrés; Manes, Facundo F

2010-01-01

The Implicit Association Test (IAT) is the most popular measure to evaluate implicit attitudes. Nevertheless, its neural correlates are not yet fully understood. We examined event related potentials (ERPs) in response to face- and word processing while indigenous and non-indigenous participants performed an IAT displaying faces (ingroup and outgroup members) and words (positive and negative valence) as targets of category judgments. The N170 component was modulated by valence of words and by ingroup/outgroup face categorization. Contextual effects (face-words implicitly associated in the task) had an influence on the N170 amplitude modulation. On the one hand, in face categorization, right N170 showed differences according to the association between social categories of faces and affective valence of words. On the other, in word categorization, left N170 presented a similar modulation when the task implied a negative-valence associated with ingroup faces. Only indigenous participants showed a significant IAT effect and N170 differences. Our results demonstrate an early ERP blending of stimuli processing with both intergroup and evaluative contexts, suggesting an integration of contextual information related to intergroup attitudes during the early stages of word and face processing. To our knowledge, this is the first report of early ERPs during an ethnicity IAT, opening a new branch of exchange between social neuroscience and social psychology of attitudes.
Valence-Dependent Belief Updating: Computational Validation

PubMed Central

Kuzmanovic, Bojana; Rigoux, Lionel

2017-01-01

People tend to update beliefs about their future outcomes in a valence-dependent way: they are likely to incorporate good news and to neglect bad news. However, belief formation is a complex process which depends not only on motivational factors such as the desire for favorable conclusions, but also on multiple cognitive variables such as prior beliefs, knowledge about personal vulnerabilities and resources, and the size of the probabilities and estimation errors. Thus, we applied computational modeling in order to test for valence-induced biases in updating while formally controlling for relevant cognitive factors. We compared biased and unbiased Bayesian models of belief updating, and specified alternative models based on reinforcement learning. The experiment consisted of 80 trials with 80 different adverse future life events. In each trial, participants estimated the base rate of one of these events and estimated their own risk of experiencing the event before and after being confronted with the actual base rate. Belief updates corresponded to the difference between the two self-risk estimates. Valence-dependent updating was assessed by comparing trials with good news (better-than-expected base rates) with trials with bad news (worse-than-expected base rates). After receiving bad relative to good news, participants' updates were smaller and deviated more strongly from rational Bayesian predictions, indicating a valence-induced bias. Model comparison revealed that the biased (i.e., optimistic) Bayesian model of belief updating better accounted for data than the unbiased (i.e., rational) Bayesian model, confirming that the valence of the new information influenced the amount of updating. Moreover, alternative computational modeling based on reinforcement learning demonstrated higher learning rates for good than for bad news, as well as a moderating role of personal knowledge. Finally, in this specific experimental context, the approach based on reinforcement learning was superior to the Bayesian approach. The computational validation of valence-dependent belief updating represents a novel support for a genuine optimism bias in human belief formation. Moreover, the precise control of relevant cognitive variables justifies the conclusion that the motivation to adopt the most favorable self-referential conclusions biases human judgments. PMID:28706499

Valence-Dependent Belief Updating: Computational Validation.

PubMed

Kuzmanovic, Bojana; Rigoux, Lionel

2017-01-01

People tend to update beliefs about their future outcomes in a valence-dependent way: they are likely to incorporate good news and to neglect bad news. However, belief formation is a complex process which depends not only on motivational factors such as the desire for favorable conclusions, but also on multiple cognitive variables such as prior beliefs, knowledge about personal vulnerabilities and resources, and the size of the probabilities and estimation errors. Thus, we applied computational modeling in order to test for valence-induced biases in updating while formally controlling for relevant cognitive factors. We compared biased and unbiased Bayesian models of belief updating, and specified alternative models based on reinforcement learning. The experiment consisted of 80 trials with 80 different adverse future life events. In each trial, participants estimated the base rate of one of these events and estimated their own risk of experiencing the event before and after being confronted with the actual base rate. Belief updates corresponded to the difference between the two self-risk estimates. Valence-dependent updating was assessed by comparing trials with good news (better-than-expected base rates) with trials with bad news (worse-than-expected base rates). After receiving bad relative to good news, participants' updates were smaller and deviated more strongly from rational Bayesian predictions, indicating a valence-induced bias. Model comparison revealed that the biased (i.e., optimistic) Bayesian model of belief updating better accounted for data than the unbiased (i.e., rational) Bayesian model, confirming that the valence of the new information influenced the amount of updating. Moreover, alternative computational modeling based on reinforcement learning demonstrated higher learning rates for good than for bad news, as well as a moderating role of personal knowledge. Finally, in this specific experimental context, the approach based on reinforcement learning was superior to the Bayesian approach. The computational validation of valence-dependent belief updating represents a novel support for a genuine optimism bias in human belief formation. Moreover, the precise control of relevant cognitive variables justifies the conclusion that the motivation to adopt the most favorable self-referential conclusions biases human judgments.
Common and distinct modulation of electrophysiological indices of feedback processing by autistic and psychopathic traits.

PubMed

Carter Leno, Virginia; Naples, Adam; Cox, Anthony; Rutherford, Helena; McPartland, James C

2016-01-01

Both autism spectrum disorder (ASD) and psychopathy are primarily characterized by social dysfunction; overlapping phenotypic features may reflect altered function in common brain mechanisms. The current study examined the degree to which neural response to social and nonsocial feedback is modulated by autistic versus psychopathic traits in a sample of typically developing adults (N = 31, 11 males, 18-52 years). Event-related potentials were recorded whilst participants completed a behavioral task and received feedback on task performance. Both autistic and psychopathic traits were associated with alterations in the neural correlates of feedback processing. Sensitivity to specific forms of feedback (social, nonsocial, positively valenced, negatively valenced) differed between the two traits. Autistic traits were associated with decreased sensitivity to social feedback. In contrast, the antisocial domain of psychopathic traits was associated with an overall decrease in sensitivity to feedback, and the interpersonal manipulation domain was associated with preserved processing of positively valenced feedback. Results suggest distinct alterations within specific mechanisms of feedback processing may underlie similar difficulties in social behavior.
Correlating valence state, site preference and co-substitution to the magnetoelastic properties of cobalt ferrite

NASA Astrophysics Data System (ADS)

Nlebedim, Cajetan; Jiles, David

2015-03-01

Understanding how to influence the physics of magnetism, especially the relationship between magnetic susceptibility and stress, can be very useful in designing non-contact stress and torque sensors using magnetoelastic materials. This is particularly important considering that materials rarely occur in states desirable for direct applications. In this work we show that the magnetoelastic properties of cobalt ferrite are strongly dependent on the valence states and site preferences of substituted cations. It was found that co-substitution of magnetic and non-magnetic cations, is key to achieving simultaneous improvement in magnetostriction amplitude and strain sensitivity to applied magnetic field. Nevertheless, Curie temperature decreased, irrespective of the valence state, site preference or co-substitution. This presentation will show why tetravalent Ge resulted in superior magnetostrictive properties compared to other tetravalent, trivalent and divalent cations substituted into the crystal lattice of cobalt ferrite. This work was supported by the U.S. DOE, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division. The research was performed at Ames Laboratory, operated for the USDoE by Iowa State University (Contract #DE-AC02-07CH11358).
External misattribution of internal thoughts and proneness to auditory hallucinations: the effect of emotional valence in the Deese–Roediger–McDermott paradigm

PubMed Central

Kanemoto, Mari; Asai, Tomohisa; Sugimori, Eriko; Tanno, Yoshihiko

2013-01-01

Previous studies have suggested that a tendency to externalize internal thought is related to auditory hallucinations or even proneness to auditory hallucinations (AHp) in the general population. However, although auditory hallucinations are related to emotional phenomena, few studies have investigated the effect of emotional valence on the aforementioned relationship. In addition, we do not know what component of psychotic phenomena relate to externalizing bias. The current study replicated our previous research, which suggested that individual differences in auditory hallucination-like experiences are strongly correlated with the external misattribution of internal thoughts, conceptualized in terms of false memory, using the Deese–Roediger–McDermott (DRM) paradigm. We found a significant relationship between experimental performance and total scores on the Launay–Slade Hallucination Scale (LSHS). Among the LSHS factors, only vivid mental image, which is said to be a predictor of auditory hallucinations, was significantly related to experimental performance. We then investigated the potential effect of emotional valence using the DRM paradigm. The results indicate that participants with low scores on the LSHS (the low-AHp group in the current study) showed an increased discriminability index (d′) for positive words and a decreased d′ for negative words. However, no effects of emotional valence were found for participants with high LSHS scores (high-AHp group). This study indicated that external misattribution of internal thoughts predicts AHp, and that the high-AHp group showed a smaller emotional valence effect in the DRM paradigm compared with the low-AHp group. We discuss this outcome from the perspective of the dual-process activation-monitoring framework in the DRM paradigm in regard to emotion-driven automatic thought in false memory. PMID:23847517
Electronic-structure theory of plutonium chalcogenides

NASA Astrophysics Data System (ADS)

Shick, Alexander; Havela, Ladislav; Gouder, Thomas; Rebizant, Jean

2009-03-01

The correlated band theory methods, the around-mean-field LDA + U and dynamical LDA + HIA (Hubbard-I), are applied to investigate the electronic structure of Pu chalcogenides. The LDA + U calculations for PuX (X = S, Se, Te) provide non-magnetic ground state in agreement with the experimental data. Non-integer filling of 5 f-manifold (from approx. 5.6 in PuS to 5.7 PuTe). indicates a mixed valence ground state which combines f5 and f6 multiplets. Making use of the dynamical LDA+HIA method the photoelectron spectra are calculated in good agreement with experimental data. The three-peak feature near EF attributed to 5 f-manifold is well reproduced by LDA + HIA, and follows from mixed valence character of the ground state.
[Valences of self-evaluation and approach-avoidance tendencies: research based on regulatory focus theory].

PubMed

Ozaki, Yuka; Karasawa, Kaori

2011-12-01

Four studies were conducted to investigate the relationship between valences of self-evaluation and approach-avoidance tendencies. Based on regulatory focus theory (Higgins, 1997, 1998), we predicted that positivity of self-evaluation is related to the tendency to approach gains, while negativity of self-evaluation is related to the tendency to avoid losses. In Study 1, a self-report measure of behavioral tendencies for approaching gains and avoiding losses was developed. In Studies 2 to 4, correlations between these approach/avoidance tendencies and various kinds of self-evaluations were examined. Overall, the authors' predictions were supported. The results suggest that the self-evaluation system and the self-regulation system work in close cooperation with each other in controlling human behavior.
Transient dynamics of a quantum-dot: From Kondo regime to mixed valence and to empty orbital regimes

NASA Astrophysics Data System (ADS)

Cheng, YongXi; Li, ZhenHua; Wei, JianHua; Nie, YiHang; Yan, YiJing

2018-04-01

Based on the hierarchical equations of motion approach, we study the time-dependent transport properties of a strongly correlated quantum dot system in the Kondo regime (KR), mixed valence regime (MVR), and empty orbital regime (EOR). We find that the transient current in KR shows the strongest nonlinear response and the most distinct oscillation behaviors. Both behaviors become weaker in MVR and diminish in EOR. To understand the physical insight, we examine also the corresponding dot occupancies and the spectral functions, with their dependence on the Coulomb interaction, temperature, and applied step bias voltage. The above nonlinear and oscillation behaviors could be understood as the interplay between dynamical Kondo resonance and single electron resonant-tunneling.
Electron Correlation from the Adiabatic Connection for Multireference Wave Functions

NASA Astrophysics Data System (ADS)

Pernal, Katarzyna

2018-01-01

An adiabatic connection (AC) formula for the electron correlation energy is derived for a broad class of multireference wave functions. The AC expression recovers dynamic correlation energy and assures a balanced treatment of the correlation energy. Coupling the AC formalism with the extended random phase approximation allows one to find the correlation energy only from reference one- and two-electron reduced density matrices. If the generalized valence bond perfect pairing model is employed a simple closed-form expression for the approximate AC formula is obtained. This results in the overall M5 scaling of the computation cost making the method one of the most efficient multireference approaches accounting for dynamic electron correlation also for the strongly correlated systems.
New results on thermalization of electrons in GaAs

NASA Astrophysics Data System (ADS)

Hannak, Reinhard M.; Ruehle, Wolfgang W.

1994-05-01

The transition from a nonthermal into a thermal distribution of electrons at low densities (< 1014 cm-3) is traced on a picosecond time-scale by the time evolution of a band-to-acceptor transition in GaAs:Be. Two narrow, nonthermal electron distributions are detected during the first picoseconds originating from the heavy- and light-hole valence band, respectively. Measurements with circular polarization of excitation and luminescence confirm this assignment. The variation of their energetic peak-positions with excitation energy allows the experimental determination of the valence band dispersions for very small wave vectors near k equals 0, where only parabolic energy terms contribute to the dispersions. The results are consistent with the commonly used effective hole masses.
Strength design of Zr(x)Ti(x)Hf(x)Nb(x)Mo(x) alloys based on empirical electron theory of solids and molecules

NASA Astrophysics Data System (ADS)

Li, Y. K.; Chen, Y. W.; Cheng, X. W.; Wu, C.; Cheng, B.

2018-05-01

In this paper, the valence electron structure parameters of Zr(x)Ti(x)Hf(x)Nb(x)Mo(x) alloys were calculated based on the empirical electron theory of solids and molecules (EET), and their performance through these parameters were predicted. Subsequently, the alloys with special valence electron structure parameters were prepared byarc melting. The hardness and high-temperature mechanical properties were analyzed to verify the prediction. Research shows that the influence of shared electron number nA on the strongest bond determines the strength of these alloys and the experiments are consistent with the theoretical prediction.
Composition dependence of charge and magnetic length scales in mixed valence manganite thin films

PubMed Central

Singh, Surendra; Freeland, J. W.; Fitzsimmons, M. R.; Jeen, H.; Biswas, A.

2016-01-01

Mixed-valence manganese oxides present striking properties like the colossal magnetoresistance, metal-insulator transition (MIT) that may result from coexistence of ferromagnetic, metallic and insulating phases. Percolation of such phase coexistence in the vicinity of MIT leads to first-order transition in these manganites. However the length scales over which the electronic and magnetic phases are separated across MIT which appears compelling for bulk systems has been elusive in (La1−yPry)1−xCaxMnO3 films. Here we show the in-plane length scale over which charge and magnetism are correlated in (La0.4Pr0.6)1−xCaxMnO3 films with x = 0.33 and 0.375, across the MIT temperature. We combine electrical transport (resistance) measurements, x-ray absorption spectroscopy (XAS), x-ray magnetic circular dichroism (XMCD), and specular/off-specular x-ray resonant magnetic scattering (XRMS) measurements as a function of temperature to elucidate relationships between electronic, magnetic and morphological structure of the thin films. Using off-specular XRMS we obtained the charge-charge and charge-magnetic correlation length of these LPCMO films across the MIT. We observed different charge-magnetic correlation length for two films which increases below the MIT. The different correlation length shown by two films may be responsible for different macroscopic (transport and magnetic) properties. PMID:27461993
Composition dependence of electronic, magnetic, transport and morphological properties of mixed valence manganite thin films

DOE PAGES

Singh, Surendra; Freeland, J. W.; Fitzsimmons, Michael R.; ...

2016-07-27

Mixed-valence manganese oxides present striking properties like the colossal magnetoresistance, metal-insulator transition (MIT) that may result from coexistence of ferromagnetic, metallic and insulating phases. Percolation of such phase coexistence in the vicinity of MIT leads to first-order transition in these manganites. However the length scales over which the electronic and magnetic phases are separated across MIT which appears compelling for bulk systems has been elusive in (La 1-yPr y) 1-xCaxMnO 3 films. Here we show the in-plane length scale over which charge and magnetism are correlated in (La 0.4Pr 0.6) 1-xCaxMnO3 films with x = 0.33 and 0.375, across themore » MIT temperature. We combine electrical transport (resistance) measurements, x-ray absorption spectroscopy (XAS), x-ray magnetic circular dichroism (XMCD), and specular/off-specular x-ray resonant magnetic scattering (XRMS) measurements as a function of temperature to elucidate relationships between electronic, magnetic and morphological structure of the thin films. Using off-specular XRMS we obtained the charge-charge and charge-magnetic correlation length of these LPCMO films across the MIT. We observed different charge-magnetic correlation length for two films which increases below the MIT. The different correlation length shown by two films may be responsible for different macroscopic (transport and magnetic) properties.« less
Changes in the neural correlates of implicit emotional face processing during antidepressant treatment in major depressive disorder.

PubMed

Victor, Teresa A; Furey, Maura L; Fromm, Stephen J; Öhman, Arne; Drevets, Wayne C

2013-11-01

An emerging hypothesis regarding the mechanisms underlying antidepressant pharmacotherapy suggests that these agents benefit depressed patients by reversing negative emotional processing biases (Harmer, 2008). Neuropsychological indices and functional neuroimaging measures of the amygdala response show that antidepressant drugs shift implicit and explicit processing biases away from the negative valence and toward the positive valence. However, few studies have explored such biases in regions extensively connected with the amygdala, such as the pregenual anterior cingulate cortex (pgACC) area, where pre-treatment activity consistently has predicted clinical outcome during antidepressant treatment. We used functional magnetic resonance imaging (fMRI) to investigate changes in haemodynamic response patterns to positive vs. negative stimuli in patients with major depressive disorder (MDD) under antidepressant treatment. Participants with MDD (n = 10) underwent fMRI before and after 8 wk sertraline treatment; healthy controls (n = 10) were imaged across an equivalent interval. A backward masking task was used to elicit non-conscious neural responses to sad, happy and neutral face expressions. Haemodynamic responses to emotional face stimuli were compared between conditions and groups in the pgACC. The response to masked-sad vs. masked-happy faces (SN-HN) in pgACC in the depressed subjects was higher in the pre-treatment condition than in the post-treatment condition and this difference was significantly greater than the corresponding change across time in the controls. The treatment-associated difference was attributable to an attenuated response to sad faces and an enhanced response to happy faces. Pre-treatment pgACC responses to SN-HN correlated positively with clinical improvement during treatment. The pgACC participates with the amygdala in processing the salience of emotional stimuli. Treatment-associated functional changes in this limbic network may influence the non-conscious processing of such stimuli by reversing the negative processing bias extant in MDD.
Two-proton capture on the 68Se nucleus with a new self-consistent cluster model

NASA Astrophysics Data System (ADS)

Hove, D.; Garrido, E.; Jensen, A. S.; Sarriguren, P.; Fynbo, H. O. U.; Fedorov, D. V.; Zinner, N. T.

2018-07-01

We investigate the two-proton capture reaction of the prominent rapid proton capture waiting point nucleus, 68Se, that produces the borromean nucleus 70Kr (68Se + p + p). We apply a recently formulated general model where the core nucleus, 68Se, is treated in the mean-field approximation and the three-body problem of the two valence protons and the core is solved exactly. We compare using two popular Skyrme interactions, SLy4 and SkM*. We calculate E2 electromagnetic two-proton dissociation and capture cross sections, and derive the temperature dependent capture rates. We vary the unknown 2+ resonance energy without changing any of the structures computed self-consistently for both core and valence particles. We find rates increasing quickly with temperature below 2-4 GK after which we find rates varying by about a factor of two independent of 2+ resonance energy. The capture mechanism is sequential through the f5/2 proton-core resonance, but the continuum background contributes significantly.
Electron correlation and the self-interaction error of density functional theory

NASA Astrophysics Data System (ADS)

Polo, Victor; Kraka, Elfi; Cremer, Dieter

The self-interaction error (SIE) of commonly used DFT functionals has been systematically investigated by comparing the electron density distribution ρ( r ) generated by self-interaction corrected DFT (SIC-DFT) with a series of reference densities obtained by DFT or wavefunction theory (WFT) methods that cover typical electron correlation effects. Although the SIE of GGA functionals is considerably smaller than that of LDA functionals, it has significant consequences for the coverage of electron correlation effects at the DFT level of theory. The exchange SIE mimics long range (non-dynamic) pair correlation effects, and is responsible for the fact that the electron density of DFT exchange-only calculations resembles often that of MP4, MP2 or even CCSD(T) calculations. Changes in the electron density caused by SICDFT exchange are comparable with those that are associated with HF exchange. Correlation functionals contract the density towards the bond and the valence region, thus taking negative charge out of the van der Waals region where these effects are exaggerated by the influence of the SIE of the correlation functional. Hence, SIC-DFT leads in total to a relatively strong redistribution of negative charge from van der Waals, non-bonding, and valence regions of heavy atoms to the bond regions. These changes, although much stronger, resemble those obtained when comparing the densities of hybrid functionals such as B3LYP with the corresponding GGA functional BLYP. Hence, the balanced mixing of local and non-local exchange and correlation effects as it is achieved by hybrid functionals mimics SIC-DFT and can be considered as an economic way to include some SIC into standard DFT. However, the investigation shows also that the SIC-DFT description of molecules is unreliable because the standard functionals used were optimized for DFT including the SIE.
Affective associative learning modifies the sensory perception of nociceptive stimuli without participant's awareness.

PubMed

Wunsch, Annabel; Philippot, Pierre; Plaghki, Léon

2003-03-01

The present experiment examined the possibility to change the sensory and/or the affective perception of thermal stimuli by an emotional associative learning procedure known to operate without participants' awareness (evaluative conditioning). In a mixed design, an aversive conditioning procedure was compared between subjects to an appetitive conditioning procedure. Both groups were also compared within-subject to a control condition (neutral conditioning). The aversive conditioning was induced by associating non-painful and painful thermal stimuli - delivered on the right forearm - with unpleasant slides. The appetitive conditioning consisted in an association between thermal stimuli - also delivered on the right forearm - and pleasant slides. The control condition consisted in an association between thermal stimuli - delivered for all participants on the left forearm - and neutral slides. The effects of the conditioning procedures on the sensory and affective dimensions were evaluated with visual analogue scale (VAS)-intensity and VAS-unpleasantness. Startle reflex was used as a physiological index of emotional valence disposition. Results confirmed that no participants were aware of the conditioning procedure. After unpleasant slides (aversive conditioning), non-painful and painful thermal stimuli were judged more intense and more unpleasant than when preceded by neutral slides (control condition) or pleasant slides (appetitive conditioning). Despite a strong correlation between the intensity and the unpleasantness scales, effects were weaker for the affective scale and, became statistically non-significant when VAS-intensity was used as covariate. This experiment shows that it is possible to modify the perception of intensity of thermal stimuli by a non-conscious learning procedure based on the transfer of the valence of the unconditioned stimuli (pleasant or unpleasant slides) towards the conditioned stimuli (non-painful and painful thermal stimuli). These results plead for a conception of pain as a conscious output of complex informational processes all of which are not accessible to participants' awareness. Mechanisms by which affective input may influence sensory experience and clinical implications of the present study are discussed.
Mechanism of formation of subepithelial electron-dense deposits in active in situ immune complex glomerulonephritis.

PubMed Central

Kagami, S.; Kawakami, K.; Okada, K.; Kuroda, Y.; Morioka, T.; Shimizu, F.; Oite, T.

1990-01-01

The influences of the epitope density on cationic antigens on the fate of immune reactants and the formation of subepithelial electron dense deposits (EDD) were studied in a model of active in situ immune complex glomerulonephritis (ICGN), using a hapten-carrier system. Three weeks after immunization with trinitrophenol conjugated bovine serum albumin (TNP17.3-BSA), the left kidneys of rats were perfused with 500 micrograms of TNP6.2-cationized human immunoglobulin G (C-HIgG) or TNP31.3-C-HIgG. The renal tissues were then examined at intervals by light, immunofluorescence, and electron microscopies. The perfused kidneys of rats given high-valency antigens (TNP31.3) showed marked subepithelial EDDs with foot process retraction associated with proteinuria. In contrast, those of rats given low-valency antigens (TNP6.2) showed only small subepithelial EDDs beneath the slit membrane, which consisted of apparently normal epithelial cells, and did not develop proteinuria. Kinetic studies on immunofluorescence showed that glomerular depositions of immune reactants (TNP-carrier conjugate, rat IgG, and C3) were present longer in rats treated with high-valency antigens than in those treated with low-valency antigens. We conclude that the epitope density on cationic antigens strongly influences the retention of immune reactants and the formation of subepithelial EDDs, as well as development of glomerular injury. Images Figure 4 Figure 2 Figure 3 Figure 4 PMID:1690511
Models of hemispheric specialization in facial emotion perception--a reevaluation.

PubMed

Najt, Pablo; Bayer, Ulrike; Hausmann, Markus

2013-02-01

A considerable amount of research on functional cerebral asymmetries (FCAs) for facial emotion perception has shown conflicting support for three competing models: (i) the Right Hemisphere Hypothesis, (ii) the Valence-Specific Hypothesis, and (iii) the Approach/Withdrawal model. However, the majority of studies evaluating the Right Hemisphere or the Valence-Specific Hypotheses are rather limited by the small number of emotional expressions used. In addition, it is difficult to evaluate the Approach/Withdrawal Hypothesis due to insufficient data on anger and FCAs. The aim of the present study was (a) to review visual half field (VHF) studies of hemispheric specialization in facial emotion perception and (b) to reevaluate empirical evidence with respect to all three partly conflicting hypotheses. Results from the present study revealed a left visual field (LVF)/right hemisphere advantage for the perception of angry, fearful, and sad facial expressions and a right visual field (RVF)/left hemisphere advantage for the perception of happy expressions. Thus, FCAs for the perception of specific facial emotions do not fully support the Right Hemisphere Hypothesis, the Valence-Specific Hypothesis, or the Approach/Withdrawal model. A systematic literature review, together with the results of the present study, indicate a consistent LVF/right hemisphere advantage only for a subset of negative emotions including anger, fear and sadness, rather suggesting a "negative (only) valence model." PsycINFO Database Record (c) 2013 APA, all rights reserved.
Avoid violence, rioting, and outrage; approach celebration, delight, and strength: Using large text corpora to compute valence, arousal, and the basic emotions.

PubMed

Westbury, Chris; Keith, Jeff; Briesemeister, Benny B; Hofmann, Markus J; Jacobs, Arthur M

2015-01-01

Ever since Aristotle discussed the issue in Book II of his Rhetoric, humans have attempted to identify a set of "basic emotion labels". In this paper we propose an algorithmic method for evaluating sets of basic emotion labels that relies upon computed co-occurrence distances between words in a 12.7-billion-word corpus of unselected text from USENET discussion groups. Our method uses the relationship between human arousal and valence ratings collected for a large list of words, and the co-occurrence similarity between each word and emotion labels. We assess how well the words in each of 12 emotion label sets-proposed by various researchers over the past 118 years-predict the arousal and valence ratings on a test and validation dataset, each consisting of over 5970 items. We also assess how well these emotion labels predict lexical decision residuals (LDRTs), after co-varying out the effects attributable to basic lexical predictors. We then demonstrate a generalization of our method to determine the most predictive "basic" emotion labels from among all of the putative models of basic emotion that we considered. As well as contributing empirical data towards the development of a more rigorous definition of basic emotions, our method makes it possible to derive principled computational estimates of emotionality-specifically, of arousal and valence-for all words in the language.
Levels of Valence

PubMed Central

Shuman, Vera; Sander, David; Scherer, Klaus R.

2013-01-01

The distinction between the positive and the negative is fundamental in our emotional life. In appraisal theories, in particular in the component process model of emotion (Scherer, 1984, 2010), qualitatively different types of valence are proposed based on appraisals of (un)pleasantness, goal obstructiveness/conduciveness, low or high power, self-(in)congruence, and moral badness/goodness. This multifaceted conceptualization of valence is highly compatible with the frequent observation of mixed feelings in real life. However, it seems to contradict the one-dimensional conceptualization of valence often encountered in psychological theories, and the notion of valence as a common currency used to explain choice behavior. Here, we propose a framework to integrate the seemingly disparate conceptualizations of multifaceted valence and one-dimensional valence by suggesting that valence should be conceived at different levels, micro and macro. Micro-valences correspond to qualitatively different types of evaluations, potentially resulting in mixed feelings, whereas one-dimensional macro-valence corresponds to an integrative “common currency” to compare alternatives for choices. We propose that conceptualizing levels of valence may focus research attention on the mechanisms that relate valence at one level (micro) to valence at another level (macro), leading to new hypotheses, and addressing various concerns that have been raised about the valence concept, such as the valence-emotion relation. PMID:23717292

Towards Accurate Ab Initio Predictions of the Spectrum of Methane

NASA Technical Reports Server (NTRS)

Schwenke, David W.; Kwak, Dochan (Technical Monitor)

2001-01-01

We have carried out extensive ab initio calculations of the electronic structure of methane, and these results are used to compute vibrational energy levels. We include basis set extrapolations, core-valence correlation, relativistic effects, and Born- Oppenheimer breakdown terms in our calculations. Our ab initio predictions of the lowest lying levels are superb.
Ground-state properties of rare-earth metals: an evaluation of density-functional theory.

PubMed

Söderlind, Per; Turchi, P E A; Landa, A; Lordi, V

2014-10-15

The rare-earth metals have important technological applications due to their magnetic properties, but are scarce and expensive. Development of high-performance magnetic materials with less rare-earth content is desired, but theoretical modeling is hampered by complexities of the rare earths electronic structure. The existence of correlated (atomic-like) 4f electrons in the vicinity of the valence band makes any first-principles theory challenging. Here, we apply and evaluate the efficacy of density-functional theory for the series of lanthanides (rare earths), investigating the influence of the electron exchange and correlation functional, spin-orbit interaction, and orbital polarization. As a reference, the results are compared with those of the so-called 'standard model' of the lanthanides in which electrons are constrained to occupy 4f core states with no hybridization with the valence electrons. Some comparisons are also made with models designed for strong electron correlations. Our results suggest that spin-orbit coupling and orbital polarization are important, particularly for the magnitude of the magnetic moments, and that calculated equilibrium volumes, bulk moduli, and magnetic moments show correct trends overall. However, the precision of the calculated properties is not at the level of that found for simpler metals in the Periodic Table of Elements, and the electronic structures do not accurately reproduce x-ray photoemission spectra.
Nucleon Viewed as a Borromean Bound-State

NASA Astrophysics Data System (ADS)

Segovia, Jorge; Mezrag, Cédric; Chang, Lei; Roberts, Craig D.

2018-05-01

We explain how the emergent phenomenon of dynamical chiral symmetry breaking ensures that Poincaré covariant analyses of the three valence-quark scattering problem in continuum quantum field theory yield a picture of the nucleon as a Borromean bound-state, in which binding arises primarily through the sum of two separate contributions. One involves aspects of the non-Abelian character of Quantum Chromodynamics that are expressed in the strong running coupling and generate tight, dynamical color-antitriplet quark-quark correlations in the scalar-isoscalar and pseudovector-isotriplet channels. This attraction is magnified by quark exchange associated with diquark breakup and reformation, which is required in order to ensure that each valence-quark participates in all diquark correlations to the complete extent allowed by its quantum numbers. Combining these effects, we arrive at a properly antisymmetrised Faddeev wave function for the nucleon and calculate, e.g. the flavor-separated versions of the Dirac and Pauli form factors and the proton's leading-twist parton distribution amplitude. We conclude that available data and planned experiments are capable of validating the proposed picture.
The brain’s response to pleasant touch: an EEG investigation of tactile caressing

PubMed Central

Singh, Harsimrat; Bauer, Markus; Chowanski, Wojtek; Sui, Yi; Atkinson, Douglas; Baurley, Sharon; Fry, Martin; Evans, Joe; Bianchi-Berthouze, Nadia

2014-01-01

Somatosensation as a proximal sense can have a strong impact on our attitude toward physical objects and other human beings. However, relatively little is known about how hedonic valence of touch is processed at the cortical level. Here we investigated the electrophysiological correlates of affective tactile sensation during caressing of the right forearm with pleasant and unpleasant textile fabrics. We show dissociation between more physically driven differential brain responses to the different fabrics in early somatosensory cortex – the well-known mu-suppression (10–20 Hz) – and a beta-band response (25–30 Hz) in presumably higher-order somatosensory areas in the right hemisphere that correlated well with the subjective valence of tactile caressing. Importantly, when using single trial classification techniques, beta-power significantly distinguished between pleasant and unpleasant stimulation on a single trial basis with high accuracy. Our results therefore suggest a dissociation of the sensory and affective aspects of touch in the somatosensory system and may provide features that may be used for single trial decoding of affective mental states from simple electroencephalographic measurements. PMID:25426047
Orbital-occupancy versus charge ordering and the strength of electron correlations in electron-doped CaMnO3.

PubMed

Luo, Weidong; Franceschetti, Alberto; Varela, Maria; Tao, Jing; Pennycook, Stephen J; Pantelides, Sokrates T

2007-07-20

The structural, electronic, and magnetic properties of mixed-valence compounds are believed to be governed by strong electron correlations. Here we report benchmark density-functional calculations in the spin-polarized generalized-gradient approximation (GGA) for the ground-state properties of doped CaMnO(3). We find excellent agreement with all available data, while inclusion of strong correlations in the GGA+U scheme impairs this agreement. We demonstrate that formal oxidation states reflect only orbital occupancies, not charge transfer, and resolve outstanding controversies about charge ordering.
Orbital-Occupancy versus Charge Ordering and the Strength of Electron Correlations in Electron-Doped CaMnO3

NASA Astrophysics Data System (ADS)

Luo, Weidong; Franceschetti, Alberto; Varela, Maria; Tao, Jing; Pennycook, Stephen J.; Pantelides, Sokrates T.

2007-07-01

The structural, electronic, and magnetic properties of mixed-valence compounds are believed to be governed by strong electron correlations. Here we report benchmark density-functional calculations in the spin-polarized generalized-gradient approximation (GGA) for the ground-state properties of doped CaMnO3. We find excellent agreement with all available data, while inclusion of strong correlations in the GGA+U scheme impairs this agreement. We demonstrate that formal oxidation states reflect only orbital occupancies, not charge transfer, and resolve outstanding controversies about charge ordering.
Nature of the magnetic ground state in the mixed valence compound CeRuSn: a single-crystal study.

PubMed

Fikáček, J; Prokleška, J; Prchal, J; Custers, J; Sechovský, V

2013-10-16

We report on detailed low-temperature measurements of the magnetization, the specific heat and the electrical resistivity on high-quality CeRuSn single crystals. The compound orders antiferromagnetically at T(N) = 2.8 K with the Ce(3+) ions locked within the a-c plane of the monoclinic structure. Magnetization shows that below T(N) CeRuSn undergoes a metamagnetic transition when applying a magnetic field of 1.5 and 0.8 T along the a- and c-axis, respectively. This transition manifests in a tremendous negative jump of ~25% in the magnetoresistance. The value of the saturated magnetization along the easy magnetization direction (c-axis) and the magnetic entropy above T(N) derived from specific heat data correspond to the scenario of only one third of the Ce ions in the compound being trivalent and carrying a stable Ce(3+) magnetic moment, whereas the other two thirds of the Ce ions are in a nonmagnetic tetravalent and/or mixed valence state. This is consistent with the low-temperature CeRuSn crystal structure i.e., a superstructure consisting of three unit cells of the CeCoAl type piled up along the c-axis, and in which the Ce(3+) ions are characterized by large distances from the Ru ligands while the Ce-Ru distances of the other Ce ions are much shorter causing a strong 4f-ligand hybridization and hence leading to tetravalent and/or mixed valence Ce ions.
Alexithymia predicts arousal-based processing deficits and discordance between emotion response systems during emotional imagery.

PubMed

Peasley-Miklus, Catherine E; Panayiotou, Georgia; Vrana, Scott R

2016-03-01

Alexithymia is believed to involve deficits in emotion processing and imagery ability. Previous findings suggest that it is especially related to deficits in processing the arousal dimension of emotion, and that discordance may exist between self-report and physiological responses to emotional stimuli in alexithymia. The current study used a well-established emotional imagery paradigm to examine emotion processing deficits and discordance in participants (N = 86) selected based on their extreme scores on the Toronto Alexithymia Scale-20. Physiological (skin conductance, heart rate, and corrugator and zygomaticus electromyographic responses) and self-report (valence, arousal ratings) responses were monitored during imagery of anger, fear, joy, and neutral scenes and emotionally neutral high arousal (action) scenes. Results from regression analyses indicated that alexithymia was largely unrelated to responses on valence-based measures (facial electromyography, valence ratings), but that it was related to arousal-based measures. Specifically, alexithymia was related to higher heart rate during neutral and lower heart rate during fear imagery. Alexithymia did not predict differential responses to action versus neutral imagery, suggesting specificity of deficits to emotional contexts. Evidence for discordance between physiological responses and self-report in alexithymia was obtained from within-person analyses using multilevel modeling. Results are consistent with the idea that alexithymic deficits are specific to processing emotional arousal, and suggest difficulties with parasympathetic control and emotion regulation. Alexithymia is also associated with discordance between self-reported emotional experience and physiological response to emotion, consistent with prior evidence. (c) 2016 APA, all rights reserved).
Valence and spin states of iron are invisible in Earth’s lower mantle

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Jiachao; Dorfman, Susannah M.; Zhu, Feng

Heterogeneity in Earth’s mantle is a record of chemical and dynamic processes over Earth’s history. The geophysical signatures of heterogeneity can only be interpreted with quantitative constraints on effects of major elements such as iron on physical properties including density, compressibility, and electrical conductivity. However, deconvolution of the effects of multiple valence and spin states of iron in bridgmanite (Bdg), the most abundant mineral in the lower mantle, has been challenging. Here we show through a study of a ferric-iron-only (Mg 0.46Fe 3+0.53)(Si 0.49Fe 3+ 0.51)O 3 Bdg that Fe 3+ in the octahedral site undergoes a spin transition betweenmore » 43 and 53 GPa at 300 K. The resolved effects of the spin transition on density, bulk sound velocity, and electrical conductivity are smaller than previous estimations, consistent with the smooth depth profiles from geophysical observations. For likely mantle compositions, the valence state of iron has minor effects on density and sound velocities relative to major cation composition.« less
Metal-insulator transition of valence-controlled VO2 thin film prepared by RF magnetron sputtering using oxygen radical

NASA Astrophysics Data System (ADS)

Suetsugu, Takaaki; Shimazu, Yuichi; Tsuchiya, Takashi; Kobayashi, Masaki; Minohara, Makoto; Sakai, Enju; Horiba, Koji; Kumigashira, Hiroshi; Higuchi, Tohru

2016-06-01

We have prepared b-axis-oriented VO2 thin films by RF magnetron sputtering using oxygen radicals as the reactive gas. The VO2 thin films consist of a mixed-valence V3+/V4+ state formed by oxygen vacancies. The V3+ ratio strongly depends on the film thickness and the oxygen partial pressure of the radical gun during deposition. The lattice constant of the b-axis increases and the metal-insulator transition (MIT) temperature decreases with decreasing V3+ ratio, although the VO2 thin films with a high V3+ ratio of 42% do not exhibit MIT. The bandwidths and spectral weights of V 3d a1g and \\text{e}\\text{g}σ bands at around the Fermi level, which correspond to the insulating phase at 300 K, are smaller in the VO2 thin films with a low V3+ ratio. These results indicate that the control of the mixed-valence V3+/V4+ state is important for the MIT of b-axis-oriented VO2 thin films.
Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions

NASA Astrophysics Data System (ADS)

Chen, Zhenhua; Chen, Xun; Wu, Wei

2013-04-01

In this series, the n-body reduced density matrix (n-RDM) approach for nonorthogonal orbitals and their applications to ab initio valence bond (VB) methods are presented. As the first paper of this series, Hamiltonian matrix elements between internally contracted VB wave functions are explicitly provided by means of nonorthogonal orbital based RDM approach. To this end, a more generalized Wick's theorem, called enhanced Wick's theorem, is presented both in arithmetical and in graphical forms, by which the deduction of expressions for the matrix elements between internally contracted VB wave functions is dramatically simplified, and the matrix elements are finally expressed in terms of tensor contractions of electronic integrals and n-RDMs of the reference VB self-consistent field wave function. A string-based algorithm is developed for the purpose of evaluating n-RDMs in an efficient way. Using the techniques presented in this paper, one is able to develop new methods and efficient algorithms for nonorthogonal orbital based many-electron theory much easier than by use of the first quantized formulism.
The mutable nature of particle-core excitations with spin in the one-valence-proton nucleus 133Sb

NASA Astrophysics Data System (ADS)

Bocchi, G.; Leoni, S.; Fornal, B.; Colò, G.; Bortignon, P. F.; Bottoni, S.; Bracco, A.; Michelagnoli, C.; Bazzacco, D.; Blanc, A.; de France, G.; Jentschel, M.; Köster, U.; Mutti, P.; Régis, J.-M.; Simpson, G.; Soldner, T.; Ur, C. A.; Urban, W.; Fraile, L. M.; Lozeva, R.; Belvito, B.; Benzoni, G.; Bruce, A.; Carroll, R.; Cieplicka-Oryǹczak, N.; Crespi, F. C. L.; Didierjean, F.; Jolie, J.; Korten, W.; Kröll, T.; Lalkovski, S.; Mach, H.; Mărginean, N.; Melon, B.; Mengoni, D.; Million, B.; Nannini, A.; Napoli, D.; Olaizola, B.; Paziy, V.; Podolyák, Zs.; Regan, P. H.; Saed-Samii, N.; Szpak, B.; Vedia, V.

2016-09-01

The γ-ray decay of excited states of the one-valence-proton nucleus 133Sb has been studied using cold-neutron induced fission of 235U and 241Pu targets, during the EXILL campaign at the ILL reactor in Grenoble. By using a highly efficient HPGe array, coincidences between γ-rays prompt with the fission event and those delayed up to several tens of microseconds were investigated, allowing to observe, for the first time, high-spin excited states above the 16.6 μs isomer. Lifetimes analysis, performed by fast-timing techniques with LaBr3(Ce) scintillators, revealed a difference of almost two orders of magnitude in B(M1) strength for transitions between positive-parity medium-spin yrast states. The data are interpreted by a newly developed microscopic model which takes into account couplings between core excitations (both collective and non-collective) of the doubly magic nucleus 132Sn and the valence proton, using the Skyrme effective interaction in a consistent way. The results point to a fast change in the nature of particle-core excitations with increasing spin.
What's that smell? An ecological approach to understanding preferences for familiar odors.

PubMed

Schloss, Karen B; Goldberger, Carolyn S; Palmer, Stephen E; Levitan, Carmel A

2015-01-01

How do odor preferences arise? Following Palmer and Schloss's (2010, PNAS, 107, 8877-8882) ecological valence theory of color preferences, we propose that preference for an odor is determined by preferences for all objects and/or entities associated with that odor. The present results showed that preferences for familiar odors were strongly predicted by average preferences for all things associated with the odors (eg people liked the apple odor which was associated with mostly positive things, such as apples, soap, and candy, but disliked the fish odor, which was associated with mostly negative things, such as dead fish, trash, and vomit). The odor WAVEs (weighted affective valence estimates) performed significantly better than one based on preference for only the namesake object (eg predicting preference for the apple odor based on preference for apples). These results suggest that preferences for familiar odors are based on a summary statistic, coding the valence of previous odor-related experiences. We discuss how this account of odor preferences is consistent with the idea that odor preferences exist to guide organisms to approach beneficial objects and situations and avoid harmful ones.
Positive mood broadens visual attention to positive stimuli.

PubMed

Wadlinger, Heather A; Isaacowitz, Derek M

2006-03-01

In an attempt to investigate the impact of positive emotions on visual attention within the context of Fredrickson's (1998) broaden-and-build model, eye tracking was used in two studies to measure visual attentional preferences of college students (n=58, n=26) to emotional pictures. Half of each sample experienced induced positive mood immediately before viewing slides of three similarly-valenced images, in varying central-peripheral arrays. Attentional breadth was determined by measuring the percentage viewing time to peripheral images as well as by the number of visual saccades participants made per slide. Consistent with Fredrickson's theory, the first study showed that individuals induced into positive mood fixated more on peripheral stimuli than did control participants; however, this only held true for highly-valenced positive stimuli. Participants under induced positive mood also made more frequent saccades for slides of neutral and positive valence. A second study showed that these effects were not simply due to differences in emotional arousal between stimuli. Selective attentional broadening to positive stimuli may act both to facilitate later building of resources as well as to maintain current positive affective states.
Valence and spin states of iron are invisible in Earth’s lower mantle

DOE PAGES

Liu, Jiachao; Dorfman, Susannah M.; Zhu, Feng; ...

2018-03-29

Heterogeneity in Earth’s mantle is a record of chemical and dynamic processes over Earth’s history. The geophysical signatures of heterogeneity can only be interpreted with quantitative constraints on effects of major elements such as iron on physical properties including density, compressibility, and electrical conductivity. However, deconvolution of the effects of multiple valence and spin states of iron in bridgmanite (Bdg), the most abundant mineral in the lower mantle, has been challenging. Here we show through a study of a ferric-iron-only (Mg 0.46Fe 3+0.53)(Si 0.49Fe 3+ 0.51)O 3 Bdg that Fe 3+ in the octahedral site undergoes a spin transition betweenmore » 43 and 53 GPa at 300 K. The resolved effects of the spin transition on density, bulk sound velocity, and electrical conductivity are smaller than previous estimations, consistent with the smooth depth profiles from geophysical observations. For likely mantle compositions, the valence state of iron has minor effects on density and sound velocities relative to major cation composition.« less
Two Sides of Emotion: Exploring Positivity and Negativity in Six Basic Emotions across Cultures

PubMed Central

An, Sieun; Ji, Li-Jun; Marks, Michael; Zhang, Zhiyong

2017-01-01

We employ a novel paradigm to test whether six basic emotions (sadness, fear, disgust, anger, surprise, and happiness; Ekman, 1992) contain both negativity and positivity, as opposed to consisting of a single continuum between negative and positive. We examined the perceived negativity and positivity of these emotions in terms of their affective and cognitive components among Korean, Chinese, Canadian, and American students. Assessing each emotion at the cognitive and affective levels cross-culturally provides a fairly comprehensive picture of the positivity and negativity of emotions. Affective components were rated as more divergent than cognitive components. Cross-culturally, Americans and Canadians gave higher valence ratings to the salient valence of each emotion, and lower ratings to the non-salient valence of an emotion, compared to Chinese and Koreans. The results suggest that emotions encompass both positivity and negativity, and there were cross-cultural differences in reported emotions. This paradigm complements existing emotion theories, building on past research and allowing for more parsimonious explanations of cross-cultural research on emotion. PMID:28473791
When emotions are expressed figuratively: Psycholinguistic and Affective Norms of 619 Idioms for German (PANIG).

PubMed

Citron, Francesca M M; Cacciari, Cristina; Kucharski, Michael; Beck, Luna; Conrad, Markus; Jacobs, Arthur M

2016-03-01

Despite flourishing research on the relationship between emotion and literal language, and despite the pervasiveness of figurative expressions in communication, the role of figurative language in conveying affect has been underinvestigated. This study provides affective and psycholinguistic norms for 619 German idiomatic expressions and explores the relationships between affective and psycholinguistic idiom properties. German native speakers rated each idiom for emotional valence, arousal, familiarity, semantic transparency, figurativeness, and concreteness. They also described the figurative meaning of each idiom and rated how confident they were about the attributed meaning. The results showed that idioms rated high in valence were also rated high in arousal. Negative idioms were rated as more arousing than positive ones, in line with results from single words. Furthermore, arousal correlated positively with figurativeness (supporting the idea that figurative expressions are more emotionally engaging than literal expressions) and with concreteness and semantic transparency. This suggests that idioms may convey a more direct reference to sensory representations, mediated by the meanings of their constituting words. Arousal correlated positively with familiarity. In addition, positive idioms were rated as more familiar than negative idioms. Finally, idioms without a literal counterpart were rated as more emotionally valenced and arousing than idioms with a literal counterpart. Although the meanings of ambiguous idioms were less correctly defined than those of unambiguous idioms, ambiguous idioms were rated as more concrete than unambiguous ones. We also discuss the relationships between the various psycholinguistic variables characterizing idioms, with reference to the literature on idiom structure and processing.
Risk-taking in disorders of natural and drug rewards: neural correlates and effects of probability, valence, and magnitude.

PubMed

Voon, Valerie; Morris, Laurel S; Irvine, Michael A; Ruck, Christian; Worbe, Yulia; Derbyshire, Katherine; Rankov, Vladan; Schreiber, Liana Rn; Odlaug, Brian L; Harrison, Neil A; Wood, Jonathan; Robbins, Trevor W; Bullmore, Edward T; Grant, Jon E

2015-03-01

Pathological behaviors toward drugs and food rewards have underlying commonalities. Risk-taking has a fourfold pattern varying as a function of probability and valence leading to the nonlinearity of probability weighting with overweighting of small probabilities and underweighting of large probabilities. Here we assess these influences on risk-taking in patients with pathological behaviors toward drug and food rewards and examine structural neural correlates of nonlinearity of probability weighting in healthy volunteers. In the anticipation of rewards, subjects with binge eating disorder show greater risk-taking, similar to substance-use disorders. Methamphetamine-dependent subjects had greater nonlinearity of probability weighting along with impaired subjective discrimination of probability and reward magnitude. Ex-smokers also had lower risk-taking to rewards compared with non-smokers. In the anticipation of losses, obesity without binge eating had a similar pattern to other substance-use disorders. Obese subjects with binge eating also have impaired discrimination of subjective value similar to that of the methamphetamine-dependent subjects. Nonlinearity of probability weighting was associated with lower gray matter volume in dorsolateral and ventromedial prefrontal cortex and orbitofrontal cortex in healthy volunteers. Our findings support a distinct subtype of binge eating disorder in obesity with similarities in risk-taking in the reward domain to substance use disorders. The results dovetail with the current approach of defining mechanistically based dimensional approaches rather than categorical approaches to psychiatric disorders. The relationship to risk probability and valence may underlie the propensity toward pathological behaviors toward different types of rewards.
Risk-Taking in Disorders of Natural and Drug Rewards: Neural Correlates and Effects of Probability, Valence, and Magnitude

PubMed Central

Voon, Valerie; Morris, Laurel S; Irvine, Michael A; Ruck, Christian; Worbe, Yulia; Derbyshire, Katherine; Rankov, Vladan; Schreiber, Liana RN; Odlaug, Brian L; Harrison, Neil A; Wood, Jonathan; Robbins, Trevor W; Bullmore, Edward T; Grant, Jon E

2015-01-01

Pathological behaviors toward drugs and food rewards have underlying commonalities. Risk-taking has a fourfold pattern varying as a function of probability and valence leading to the nonlinearity of probability weighting with overweighting of small probabilities and underweighting of large probabilities. Here we assess these influences on risk-taking in patients with pathological behaviors toward drug and food rewards and examine structural neural correlates of nonlinearity of probability weighting in healthy volunteers. In the anticipation of rewards, subjects with binge eating disorder show greater risk-taking, similar to substance-use disorders. Methamphetamine-dependent subjects had greater nonlinearity of probability weighting along with impaired subjective discrimination of probability and reward magnitude. Ex-smokers also had lower risk-taking to rewards compared with non-smokers. In the anticipation of losses, obesity without binge eating had a similar pattern to other substance-use disorders. Obese subjects with binge eating also have impaired discrimination of subjective value similar to that of the methamphetamine-dependent subjects. Nonlinearity of probability weighting was associated with lower gray matter volume in dorsolateral and ventromedial prefrontal cortex and orbitofrontal cortex in healthy volunteers. Our findings support a distinct subtype of binge eating disorder in obesity with similarities in risk-taking in the reward domain to substance use disorders. The results dovetail with the current approach of defining mechanistically based dimensional approaches rather than categorical approaches to psychiatric disorders. The relationship to risk probability and valence may underlie the propensity toward pathological behaviors toward different types of rewards. PMID:25270821
A Definition of the Magnetic Transition Temperature Using Valence Bond Theory.

PubMed

Jornet-Somoza, Joaquim; Deumal, Mercè; Borge, Juan; Robb, Michael A

2018-03-01

Macroscopic magnetic properties are analyzed using Valence Bond theory. Commonly the critical temperature T C for magnetic systems is associated with a maximum in the energy-based heat capacity C p (T). Here a more broadly applicable definition of the magnetic transition temperature T C is described using the spin moment expectation value (i.e., applying the spin exchange density operator) instead of energy. Namely, the magnetic capacity C s (T) reflects variation in the spin multiplicity as a function of temperature, which is shown to be related to ∂[χT(T)]/∂T. Magnetic capacity C s (T) depends on long-range spin interactions that are not relevant in the energy-based heat capacity C p (T). Differences between C s (T) and C p (T) are shown to be due to spin order/disorder within the crystal that can be monitored via a Valence Bond analysis of the corresponding magnetic wave function. Indeed the concept of the Boltzmann spin-alignment order is used to provide information about the spin correlation between magnetic units. As a final illustration, the critical temperature is derived from the magnetic capacity for several molecular magnets presenting different magnetic topologies that have been experimentally studied. A systematic shift between the transition temperatures associated with C s (T) and C p (T) is observed. It is demonstrated that this shift can be attributed to the loss of long-range spin correlation. This suggests that the magnetic capacity C s (T) can be used as a predictive tool for the magnetic topology and thus for the synthetic chemists.

The dynamic relationship between emotional and physical states: an observational study of personal health records

PubMed Central

Lee, Ye-Seul; Jung, Won-Mo; Jang, Hyunchul; Kim, Sanghyun; Chung, Sun-Yong; Chae, Younbyoung

2017-01-01

Objectives Recently, there has been increasing interest in preventing and managing diseases both inside and outside medical institutions, and these concerns have supported the development of the individual Personal Health Record (PHR). Thus, the current study created a mobile platform called “Mind Mirror” to evaluate psychological and physical conditions and investigated whether PHRs would be a useful tool for assessment of the dynamic relationship between the emotional and physical conditions of an individual. Methods Mind Mirror was used to collect 30 days of observational data about emotional valence and the physical states of pain and fatigue from 20 healthy participants, and these data were used to analyze the dynamic relationship between emotional and physical conditions. Additionally, based on the cross-correlations between these three parameters, a multilevel multivariate regression model (mixed linear model [MLM]) was implemented. Results The strongest cross-correlation between emotional and physical conditions was at lag 0, which implies that emotion and body condition changed concurrently. In the MLM, emotional valence was negatively associated with fatigue (β =−0.233, P<0.001), fatigue was positively associated with pain (β =0.250, P<0.001), and pain was positively associated with fatigue (β =0.398, P<0.001). Conclusion Our study showed that emotional valence and one’s physical condition negatively influenced one another, while fatigue and pain positively affected each other. These findings suggest that the mind and body interact instantaneously, in addition to providing a possible solution for the recording and management of health using a PHR on a daily basis. PMID:28223814
A density functional for core-valence correlation energy

NASA Astrophysics Data System (ADS)

Ranasinghe, Duminda S.; Frisch, Michael J.; Petersson, George A.

2015-12-01

A density functional, ɛCV-DFT(ρc, ρv), describing the core-valence correlation energy has been constructed as a linear combination of ɛLY Pcorr(ρc), ɛV WN5corr(ρc, ρv), ɛPBEcorr(ρc, ρv), ɛSlaterex(ρc, ρv), ɛHCTHex(ρc, ρv), ɛHFex(ρc, ρv), and F CV -DFT (" separators=" N i , Z i ) , a function of the nuclear charges. This functional, with 6 adjustable parameters, reproduces (±0.27 kcal/mol rms error) a benchmark set of 194 chemical energy changes including 9 electron affinities, 18 ionization potentials, and 167 total atomization energies covering the first- and second-rows of the periodic table. This is almost twice the rms error (±0.16 kcal/mol) obtained with CCSD(T)/MTsmall calculations, but less than half the rms error (±0.65 kcal/mol) obtained with MP2/GTlargeXP calculations, and somewhat smaller than the rms error (±0.39 kcal/mol) obtained with CCSD/MTsmall calculations. The largest positive and negative errors from ɛCV-DFT(ρc, ρv) were 0.88 and -0.75 kcal/mol with the set of 194 core-valence energy changes ranging from +3.76 kcal/mol for the total atomization energy of propyne to -9.05 kcal/mol for the double ionization of Mg. Evaluation of the ɛCV-DFT(ρc, ρv) functional requires less time than a single SCF iteration, and the accuracy is adequate for any model chemistry based on the CCSD(T) level of theory.
A Transition from Localized to Strongly Correlated Electron Behavior and Mixed Valence Driven by Physical or Chemical Pressure in ACo 2As 2 (A = Eu and Ca)

DOE PAGES

Tan, Xiaoyan; Fabbris, Gilberto; Haskel, Daniel; ...

2016-02-03

In this paper, we demonstrate that the action of physical pressure, chemical compression, or aliovalent substitution in ACo 2As 2 (A = Eu and Ca) has a general consequence of causing these antiferromagnetic materials to become ferromagnets. In all cases, the mixed valence triggered at the electropositive A site results in the increase of the Co 3d density of states at the Fermi level. Remarkably, the dramatic alteration of magnetic behavior results from the very minor (<0.15 electron) change in the population of the 3d orbitals. The mixed valence state of Eu observed in the high-pressure (HP) form of EuComore » 2As 2 exhibits a remarkable stability, achieving the average oxidation state of +2.25 at 12.6 GPa. In the case of CaCo 2As 2, substituting even 10% of Eu or La into the Ca site causes ferromagnetic ordering of Co moments. Similar to HP-EuCo 2As 2, the itinerant 3d ferromagnetism emerges from electronic doping into the Co layer because of chemical compression of Eu sites in Ca 0.9Eu 0.1Co 1.91As 2 or direct electron doping in Ca 0.85La 0.15Co 1.89As 2. Finally, the results reported herein demonstrate the general possibility of amplifying minor localized electronic effects to achieve major changes in material’s properties via involvement of strongly correlated electrons.« less
Need Satisfaction Moderates the Association Between Physical Activity and Affective States in Adults Aged 50+: an Activity-Triggered Ambulatory Assessment.

PubMed

Kanning, Martina; Hansen, Sylvia

2017-02-01

Substantial evidence shows that physical activities of daily living are positively correlated with affective states in middle-aged and older adults. However, people's physical activity decreases when they grow older, and conditions that enhance older individuals' physical activities of daily living are not well understood. This study investigated need satisfaction (competence, relatedness, and autonomy) and its moderating effect on the within-subject relation between physical activities of daily living and three dimensions of affective states (valence, energetic arousal, and calmness) based on an ambulatory assessment that used activity-triggered e-diaries. The physical activities of daily living of 68 adults aged 50+ (mean age = 60.1 ± 7.1) were measured objectively for three consecutive days, and need satisfaction and affective states were assessed as a function of the amount of physical activity during the preceding 10 min before the affect measurement (in activity-triggered e-diaries). Hierarchical multilevel analyses were performed. Need satisfaction was significantly and positively correlated with the three dimensions of affective states. Further, physical activities of daily living were significantly associated with energetic arousal and calmness, but not valence. However, when physical activities of daily living were more autonomously regulated, the association of physical activities of daily living and valence became significant and positive. The findings regarding the significant moderating effects of need satisfaction are crucial for interventions aiming to improve the health-enhancing effects of physical activity in adults aged 50+. Positive feelings owing to physical activities in daily living depend on the extent that psychological needs are satisfied.
Many-body calculations of molecular electric polarizabilities in asymptotically complete basis sets

NASA Astrophysics Data System (ADS)

Monten, Ruben; Hajgató, Balázs; Deleuze, Michael S.

2011-10-01

The static dipole polarizabilities of Ne, CO, N2, F2, HF, H2O, HCN, and C2H2 (acetylene) have been determined close to the Full-CI limit along with an asymptotically complete basis set (CBS), according to the principles of a Focal Point Analysis. For this purpose the results of Finite Field calculations up to the level of Coupled Cluster theory including Single, Double, Triple, Quadruple and perturbative Pentuple excitations [CCSDTQ(P)] were used, in conjunction with suited extrapolations of energies obtained using augmented and doubly-augmented Dunning's correlation consistent polarized valence basis sets of improving quality. The polarizability characteristics of C2H4 (ethylene) and C2H6 (ethane) have been determined on the same grounds at the CCSDTQ level in the CBS limit. Comparison is made with results obtained using lower levels in electronic correlation, or taking into account the relaxation of the molecular structure due to an adiabatic polarization process. Vibrational corrections to electronic polarizabilities have been empirically estimated according to Born-Oppenheimer Molecular Dynamical simulations employing Density Functional Theory. Confrontation with experiment ultimately indicates relative accuracies of the order of 1 to 2%.
Collisional rates based on the first potential energy surface of the NeH+ -He system

NASA Astrophysics Data System (ADS)

Bop, Cheikh T.; Hammami, K.; Faye, N. A. B.

2017-09-01

The potential energy surface is computed at the explicitly correlated coupled cluster with simple, second and perturbative triple excitation method (CCSD(T)-F12) in connection with the augmented-correlation consistent-polarized valence triple zeta (aug-cc-pVTZ) Gaussian basis set for the NeH+ -He system. The calculations were performed by first taking into account the vibration of the molecule and then averaging the so-obtained three-dimensional potential. From this average interaction potential, cross-sections among the 11 first rotational levels of NeH+ induced by collision with He are calculated for energies up to 4000 cm-1 using the quantum mechanical close coupling (CC) approach. Collisional rate coefficients are obtained by thermally averaging these cross-sections at low temperature (T ≤ 300 K). The propensity rules of the rotational transitions obtained in this paper are discussed and compared with those of HeH+ and ArH+ in collision with electron. This work may be helpful for the eventual investigations, both theoretical and experimental, focused to detect the key cationic noble gas hydride NeH+ in the interstellar and circumstellar media as well as in laboratory experiments.
Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling

DOE PAGES

Xu, Xuefei; Zheng, Jingjing; Yang, Ke R.; ...

2014-10-27

We report multistate trajectory simulations, including coherence, decoherence, and multidimensional tunneling, of phenol photodissociation dynamics. The calculations are based on full-dimensional anchor-points reactive potential surfaces and state couplings fit to electronic structure calculations including dynamical correlation with an augmented correlation-consistent polarized valence double-ζ basis set. The calculations successfully reproduce the experimentally observed bimodal character of the total kinetic energy release spectra and confirm the interpretation of the most recent experiments that the photodissociation process is dominated by tunneling. Analysis of the trajectories uncovers an unexpected dissociation pathway for one quantum excitation of the O–H stretching mode of the S 1more » state, namely, tunneling in a coherent mixture of states starting in a smaller R OH (~0.9–1.0 Å) region than has previously been invoked. The simulations also show that most trajectories do not pass close to the S 1–S 2 conical intersection (they have a minimum gap greater than 0.6 eV), they provide statistics on the out-of-plane angles at the locations of the minimum energy adiabatic gap, and they reveal information about which vibrational modes are most highly activated in the products.« less
Electrophysiological correlates of implicit valenced self-processing in high vs. low self-esteem individuals.

PubMed

Grundy, John G; Benarroch, Miriam F F; Lebarr, A Nicole; Shedden, Judith M

2015-01-01

We provide the first high-temporal resolution account of the self-esteem implicit association test (IAT; Greenwald & Farnham, 2000) to highlight important similarities and differences between the cognitive processes corresponding to implicit valenced self-processing in high vs. low self-esteem individuals. We divided individuals into high and low self-esteem groups based on the Rosenberg self-esteem scale (Rosenberg, 1965) and administered the self-esteem IAT while recording electroencephalographic data. We show that the P2 captured group (high vs. low self-esteem) differences, the N250 and the late parietal positivity (LPP) captured differences corresponding to category pairing (self/positive vs. self/negative pairing), and the N1, P2, and P300-400 components captured interactions between self-esteem groups and whether the self was paired with positive or negative categories in the IAT. Overall, both high and low self-esteem groups were sensitive to the distinction between positive and negative information in relation to the self (me/negative generally displayed larger event-related potential amplitudes than me/positive), but for high self-esteem individuals, this difference was generally larger, earlier, and most pronounced over left-hemisphere electrodes. These electrophysiological differences may reflect differences in attentional resources devoted to teasing apart these two oppositely valenced associations. High self-esteem individuals appear to devote more automatic (early) attentional resources to strengthen the distinction between positively or negatively valenced information in relation to the self.
Dynamic Neural Processing of Linguistic Cues Related to Death

PubMed Central

Ma, Yina; Qin, Jungang; Han, Shihui

2013-01-01

Behavioral studies suggest that humans evolve the capacity to cope with anxiety induced by the awareness of death’s inevitability. However, the neurocognitive processes that underlie online death-related thoughts remain unclear. Our recent functional MRI study found that the processing of linguistic cues related to death was characterized by decreased neural activity in human insular cortex. The current study further investigated the time course of neural processing of death-related linguistic cues. We recorded event-related potentials (ERP) to death-related, life-related, negative-valence, and neutral-valence words in a modified Stroop task that required color naming of words. We found that the amplitude of an early frontal/central negativity at 84–120 ms (N1) decreased to death-related words but increased to life-related words relative to neutral-valence words. The N1 effect associated with death-related and life-related words was correlated respectively with individuals’ pessimistic and optimistic attitudes toward life. Death-related words also increased the amplitude of a frontal/central positivity at 124–300 ms (P2) and of a frontal/central positivity at 300–500 ms (P3). However, the P2 and P3 modulations were observed for both death-related and negative-valence words but not for life-related words. The ERP results suggest an early inverse coding of linguistic cues related to life and death, which is followed by negative emotional responses to death-related information. PMID:23840787
The electronic structure of lithium metagallate.

PubMed

Johnson, N W; McLeod, J A; Moewes, A

2011-11-09

Herein we present a study of the electronic structure of lithium metagallate (LiGaO(2)), a material of interest in the field of optoelectronics. We use soft x-ray spectroscopy to probe the electronic structure of both the valence and conduction bands and compare our measurements to ab initio density functional theory calculations. We use several different exchange-correlation functionals, but find that no single theoretical approach used herein accurately quantifies both the band gap and the Ga 3d(10) states in LiGaO(2). We derive a band gap of 5.6 eV, and characterize electron hybridization in both the valence and conduction bands. Our study of the x-ray spectra may prove useful in analysing spectra from more complicated LiGaO(2) heterostructures. © 2011 IOP Publishing Ltd
Interface-mediated ferroelectric patterning and Mn valency in nano-structured PbTiO{sub 3}/La{sub 0.7}Sr{sub 0.3}MnO{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Krug, Ingo P.; Institut für Optik and Atomare Physik; Helmholtzzentrum für Materialien und Energie

2016-09-07

We employed a multitechnique approach using piezo-force response microscopy and photoemission microscopy to investigate a self-organizing polarization domain pattern in PbTiO{sub 3}/La{sub 0.7}Sr{sub 0.3}MnO{sub 3} (PTO/LSMO) nanostructures. The polarization is correlated with the nanostructure morphology as well as with the thickness and Mn valence of the LSMO template layer. On the LSMO dots, the PTO is upwards polarized, whereas outside the nanodots, the polarization appears both strain and interface roughness dependent. The results suggest that the electronic structure and strain of the PTO/LSMO interface contribute to determining the internal bias of the ferroelectric layer.
Self-reference effect on memory in healthy aging, mild cognitive impairment and Alzheimer's disease: Influence of identity valence.

PubMed

Leblond, Mona; Laisney, Mickaël; Lamidey, Virginie; Egret, Stéphanie; de La Sayette, Vincent; Chételat, Gaël; Piolino, Pascale; Rauchs, Géraldine; Desgranges, Béatrice; Eustache, Francis

2016-01-01

The self-reference effect (SRE) has been shown to benefit episodic memory in healthy individuals. In healthy aging, its preservation is acknowledged, but in Alzheimer's disease (AD), the jury is still out. Furthermore, there has yet to be a study of the SRE in amnestic mild cognitive impairment (aMCI). As self-reference implies subjective self-representations, and positive information enhance memory performance, we set out to examine the effects of 1) material and 2) identity valence on the SRE across the early stages of AD. Twenty healthy older individuals and 40 patients (20 diagnosed with aMCI and 20 diagnosed with mild AD) performed a memory task. Participants had to judge positive and negative personality trait adjectives with reference to themselves or to another person, or else process these adjectives semantically. We then administered a recognition task. Participants also completed a questionnaire on identity valence. Among healthy older individuals, the SRE benefited episodic memory independently of material and identity valence. By contrast, among aMCI patients, we only observed the SRE when the material was positive. When self-referential material was negative, patients' performance depended on the valence of their self-representations: negative self-representations correlated with poor recognition of negative self-referential adjectives. Finally, performance of patients with mild AD by condition and material valence were too low and inappropriate to be subjected to relevant analyses. The persistence of an SRE for positive adjectives in aMCI suggests the existence of a positivity effect for self-related information, which contributes to wellbeing. The absence of an SRE for negative adjectives, which led aMCI patients to dismiss negative self-related information, could be due to low self-esteem. These results corroborate the mnenic neglect model and point out the importance of the psychoaffective dimension in patients with aMCI, which could constitute a major factor for the preservation of their self-esteem and self-related memory. Copyright © 2015 Elsevier Ltd. All rights reserved.
Seniority Number in Valence Bond Theory.

PubMed

Chen, Zhenhua; Zhou, Chen; Wu, Wei

2015-09-08

In this work, a hierarchy of valence bond (VB) methods based on the concept of seniority number, defined as the number of singly occupied orbitals in a determinant or an orbital configuration, is proposed and applied to the studies of the potential energy curves (PECs) of H8, N2, and C2 molecules. It is found that the seniority-based VB expansion converges more rapidly toward the full configuration interaction (FCI) or complete active space self-consistent field (CASSCF) limit and produces more accurate PECs with smaller nonparallelity errors than its molecular orbital (MO) theory-based analogue. Test results reveal that the nonorthogonal orbital-based VB theory provides a reverse but more efficient way to truncate the complete active Hilbert space by seniority numbers.
Revealing Dimensions of Thinking in Open-Ended Self-Descriptions: An Automated Meaning Extraction Method for Natural Language

PubMed Central

2008-01-01

A new method for extracting common themes from written text is introduced and applied to 1,165 open-ended self-descriptive narratives. Drawing on a lexical approach to personality, the most commonly-used adjectives within narratives written by college students were identified using computerized text analytic tools. A factor analysis on the use of these adjectives in the self-descriptions produced a 7-factor solution consisting of psychologically meaningful dimensions. Some dimensions were unipolar (e.g., Negativity factor, wherein most loaded items were negatively valenced adjectives); others were dimensional in that semantically opposite words clustered together (e.g., Sociability factor, wherein terms such as shy, outgoing, reserved, and loud all loaded in the same direction). The factors exhibited modest reliability across different types of writ writing samples and were correlated with self-reports and behaviors consistent with the dimensions. Similar analyses with additional content words (adjectives, adverbs, nouns, and verbs) yielded additional psychological dimensions associated with physical appearance, school, relationships, etc. in which people contextualize their self-concepts. The results suggest that the meaning extraction method is a promising strategy that determines the dimensions along which people think about themselves. PMID:18802499
Gas-Phase Reaction Pathways and Rate Coefficients for the Dichlorosilane-Hydrogen and Trichlorosilane-Hydrogen Systems

NASA Technical Reports Server (NTRS)

Dateo, Christopher E.; Walch, Stephen P.

2002-01-01

As part of NASA Ames Research Center's Integrated Process Team on Device/Process Modeling and Nanotechnology our goal is to create/contribute to a gas-phase chemical database for use in modeling microelectronics devices. In particular, we use ab initio methods to determine chemical reaction pathways and to evaluate reaction rate coefficients. Our initial studies concern reactions involved in the dichlorosilane-hydrogen (SiCl2H2--H2) and trichlorosilane-hydrogen (SiCl2H-H2) systems. Reactant, saddle point (transition state), and product geometries and their vibrational harmonic frequencies are determined using the complete-active-space self-consistent-field (CASSCF) electronic structure method with the correlation consistent polarized valence double-zeta basis set (cc-pVDZ). Reaction pathways are constructed by following the imaginary frequency mode of the saddle point to both the reactant and product. Accurate energetics are determined using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations (CCSD(T)) extrapolated to the complete basis set limit. Using the data from the electronic structure calculations, reaction rate coefficients are obtained using conventional and variational transition state and RRKM theories.
The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Theis, Daniel; Windus, Theresa L.; Ruedenberg, Klaus

The metastable ring structure of the ozone 1{sup 1}A{sub 1} ground state, which theoretical calculations have shown to exist, has so far eluded experimental detection. An accurate prediction for the energy difference between this isomer and the lower open structure is therefore of interest, as is a prediction for the isomerization barrier between them, which results from interactions between the lowest two {sup 1}A{sub 1} states. In the present work, valence correlated energies of the 1{sup 1}A{sub 1} state and the 2{sup 1}A{sub 1} state were calculated at the 1{sup 1}A{sub 1} open minimum, the 1{sup 1}A{sub 1} ring minimum,more » the transition state between these two minima, the minimum of the 2{sup 1}A{sub 1} state, and the conical intersection between the two states. The geometries were determined at the full-valence multi-configuration self-consistent-field level. Configuration interaction (CI) expansions up to quadruple excitations were calculated with triple-zeta atomic basis sets. The CI expansions based on eight different reference configuration spaces were explored. To obtain some of the quadruple excitation energies, the method of Correlation Energy Extrapolation by Intrinsic Scaling was generalized to the simultaneous extrapolation for two states. This extrapolation method was shown to be very accurate. On the other hand, none of the CI expansions were found to have converged to millihartree (mh) accuracy at the quadruple excitation level. The data suggest that convergence to mh accuracy is probably attained at the sextuple excitation level. On the 1{sup 1}A{sub 1} state, the present calculations yield the estimates of (ring minimum—open minimum) ∼45–50 mh and (transition state—open minimum) ∼85–90 mh. For the (2{sup 1}A{sub 1}–{sup 1}A{sub 1}) excitation energy, the estimate of ∼130–170 mh is found at the open minimum and 270–310 mh at the ring minimum. At the transition state, the difference (2{sup 1}A{sub 1}–{sup 1}A{sub 1}) is found to be between 1 and 10 mh. The geometry of the transition state on the 1{sup 1}A{sub 1} surface and that of the minimum on the 2{sup 1}A{sub 1} surface nearly coincide. More accurate predictions of the energy differences also require CI expansions to at least sextuple excitations with respect to the valence space. For every wave function considered, the omission of the correlations of the 2s oxygen orbitals, which is a widely used approximation, was found to cause errors of about ±10 mh with respect to the energy differences.« less
Psychosocial effects of perceived emotional synchrony in collective gatherings.

PubMed

Páez, Dario; Rimé, Bernard; Basabe, Nekane; Wlodarczyk, Anna; Zumeta, Larraitz

2015-05-01

In a classic theory, Durkheim (1912) predicted that because of the social sharing of emotion they generate, collective gatherings bring participants to a stage of collective effervescence in which they experience a sense of union with others and a feeling of empowerment accompanied by positive affect. This would lead them to leave the collective situation with a renewed sense of confidence in life and in social institutions. A century after Durkheim's predictions of these effects, though, they remained untested as a whole. This article reports 4 studies, 2 correlational, 1 semilongitudinal, and 1 experimental, assessing the positive effects of participation in either positively valenced (folkloric marches) or negatively valenced (protest demonstrations) collective gatherings. Results confirmed that collective gatherings consistently strengthened collective identity, identity fusion, and social integration, as well as enhancing personal and collective self-esteem and efficacy, positive affect, and positive social beliefs among participants. In line with a central tenet of the theory, emotional communion, or perceived emotional synchrony with others mediated these effects. Higher perceived emotional synchrony was associated with stronger emotional reactions, stronger social support, and higher endorsement of social beliefs and values. Participation in symbolic collective gatherings also particularly reinforced identity fusion when perceived emotional synchrony was high. The respective contributions of perceived emotional synchrony and flow, or optimal experience, were also assessed. Whereas perceived emotional synchrony emerged as strongly related to the various social outcomes, flow was observed to be related first to collective efficacy and self-esteem, and thus, to encompass mainly empowerment effects. (c) 2015 APA, all rights reserved).
Correlation potential of a test ion near a strongly charged plate.

PubMed

Lu, Bing-Sui; Xing, Xiangjun

2014-03-01

We analytically calculate the correlation potential of a test ion near a strongly charged plate inside a dilute m:-n electrolyte. We do this by calculating the electrostatic Green's function in the presence of a nonlinear background potential, the latter having been obtained using the nonlinear Poisson-Boltzmann theory. We consider the general case where the dielectric constants of the plate and the electrolyte are distinct. The following generic results emerge from our analyses: (1) If the distance to the plate Δz is much larger than a Gouy-Chapman length, the plate surface will behave effectively as an infinitely charged surface, and the dielectric constant of the plate effectively plays no role. (2) If Δz is larger than a Gouy-Chapman length but shorter than a Debye length, the correlation potential can be interpreted in terms of an image charge that is three times larger than the source charge. This behavior is independent of the valences of the ions. (3) The Green's function vanishes inside the plate if the surface charge density is infinitely large; hence the electrostatic potential is constant there. In this respect, a strongly charged plate behaves like a conductor plate. (4) If Δz is smaller than a Gouy-Chapman length, the correlation potential is dominated by the conventional image charge due to the dielectric discontinuity at the interface. (5) If Δz is larger than a Debye length, the leading order behavior of the correlation potential will depend on the valences of the ions in the electrolyte. Furthermore, inside an asymmetric electrolyte, the correlation potential is singly screened, i.e., it undergoes exponential decay with a decay width equal to the Debye length.
An electron momentum spectroscopy and density functional theory study of the outer valence electronic structure of stella-2,6-dione

NASA Astrophysics Data System (ADS)

Nixon, K. L.; Wang, F.; Campbell, L.; Maddern, T.; Winkler, D.; Gleiter, R.; Loeb, P.; Weigold, E.; Brunger, M. J.

2003-07-01

We report on the first electron momentum spectroscopy (EMS) study into the outer valence electronic structure of the ground electronic state for the organic molecule stella-2,6-dione (C8H8O2). Experimentally measured binding-energy spectra are compared against a He(Ialpha) photoelectron spectroscopy result, while our derived momentum distributions (MDs) are compared against corresponding results from the plane wave impulse approximation (PWIA) level calculations. These computations employed density functional theory (DFT) basis states at the triple zeta valence polarization (TZVP) level, with a range of exchange-correlation (XC) functionals. A detailed comparison between the experimental and PWIA DFT-XC/TZVP calculated MDs enabled us to evaluate the accuracy of the various functionals, the Becke-Perdew (BP) XC functional being found to provide the most accurate description here. The importance of the through-bond interaction to the molecular orbitals (MOs) of stella-2,6-dione is demonstrated using the orbital imaging capability of EMS. Finally we show that the molecular geometry of this molecule, as derived from BP/TZVP, is in quite good agreement with corresponding independent experimental data.
The QWERTY effect: how typing shapes the meanings of words.

PubMed

Jasmin, Kyle; Casasanto, Daniel

2012-06-01

The QWERTY keyboard mediates communication for millions of language users. Here, we investigated whether differences in the way words are typed correspond to differences in their meanings. Some words are spelled with more letters on the right side of the keyboard and others with more letters on the left. In three experiments, we tested whether asymmetries in the way people interact with keys on the right and left of the keyboard influence their evaluations of the emotional valence of the words. We found the predicted relationship between emotional valence and QWERTY key position across three languages (English, Spanish, and Dutch). Words with more right-side letters were rated as more positive in valence, on average, than words with more left-side letters: the QWERTY effect. This effect was strongest in new words coined after QWERTY was invented and was also found in pseudowords. Although these data are correlational, the discovery of a similar pattern across languages, which was strongest in neologisms, suggests that the QWERTY keyboard is shaping the meanings of words as people filter language through their fingers. Widespread typing introduces a new mechanism by which semantic changes in language can arise.

Higher-order Multivariable Polynomial Regression to Estimate Human Affective States

NASA Astrophysics Data System (ADS)

Wei, Jie; Chen, Tong; Liu, Guangyuan; Yang, Jiemin

2016-03-01

From direct observations, facial, vocal, gestural, physiological, and central nervous signals, estimating human affective states through computational models such as multivariate linear-regression analysis, support vector regression, and artificial neural network, have been proposed in the past decade. In these models, linear models are generally lack of precision because of ignoring intrinsic nonlinearities of complex psychophysiological processes; and nonlinear models commonly adopt complicated algorithms. To improve accuracy and simplify model, we introduce a new computational modeling method named as higher-order multivariable polynomial regression to estimate human affective states. The study employs standardized pictures in the International Affective Picture System to induce thirty subjects’ affective states, and obtains pure affective patterns of skin conductance as input variables to the higher-order multivariable polynomial model for predicting affective valence and arousal. Experimental results show that our method is able to obtain efficient correlation coefficients of 0.98 and 0.96 for estimation of affective valence and arousal, respectively. Moreover, the method may provide certain indirect evidences that valence and arousal have their brain’s motivational circuit origins. Thus, the proposed method can serve as a novel one for efficiently estimating human affective states.
Neural correlates of preparatory and regulatory control over positive and negative emotion.

PubMed

Seo, Dongju; Olman, Cheryl A; Haut, Kristen M; Sinha, Rajita; MacDonald, Angus W; Patrick, Christopher J

2014-04-01

This study used functional magnetic resonance imaging to investigate brain activation during preparatory and regulatory control while participants (N = 24) were instructed either to simply view or decrease their emotional response to, pleasant, neutral or unpleasant pictures. A main effect of emotional valence on brain activity was found in the right precentral gyrus, with greater activation during positive than negative emotion regulation. A main effect of regulation phase was evident in the bilateral anterior prefrontal cortex (PFC), precuneus, posterior cingulate cortex, right putamen and temporal and occipital lobes, with greater activity in these regions during preparatory than regulatory control. A valence X regulation interaction was evident in regions of ventromedial PFC and anterior cingulate cortex, reflecting greater activation while regulating negative than positive emotion, but only during active emotion regulation (not preparation). Conjunction analyses revealed common brain regions involved in differing types of emotion regulation including selected areas of left lateral PFC, inferior parietal lobe, temporal lobe, right cerebellum and bilateral dorsomedial PFC. The right lateral PFC was additionally activated during the modulation of both positive and negative valence. Findings demonstrate significant modulation of brain activity during both preparation for, and active regulation of positive and negative emotional states.
Overactivation of the Pupillary Response to Emotional Information in Short- and Long-Term Alcohol Abstinent Patients.

PubMed

Claisse, Caroline; Lewkowicz, Daniel; Cottencin, Olivier; Nandrino, Jean-Louis

2016-11-01

The aim of the study was to compare emotional information processing in patients with severe alcohol use disorder in short-term abstinence (<1 month) and long-term abstinence (at least 6 months to 9 years) with control participants. We studied the variation in pupil diameter during the presentation of pictures of human interactions associated with positive, negative or neutral valences. Overall, the results of the short-term abstinent group revealed greater pupil dilation regardless of the valence of the pictures while the pupillary response of long-term abstainers did not differ from the control group. More specifically, according to each valence, the pupil response to neutral pictures was greater for both patient groups than for controls. For the long-term abstainers, a negative correlation was found between the length of abstinence and the pupillary response to emotional stimuli. In long-term abstainers group, the high activation by neutral stimuli suggests however some difficulties in the processing of nonemotional stimuli, considered emotional ones and may constitute a potential relapse factor or the maintenance of addiction. © The Author 2016. Medical Council on Alcohol and Oxford University Press. All rights reserved.
Higher-order Multivariable Polynomial Regression to Estimate Human Affective States

PubMed Central

Wei, Jie; Chen, Tong; Liu, Guangyuan; Yang, Jiemin

2016-01-01

From direct observations, facial, vocal, gestural, physiological, and central nervous signals, estimating human affective states through computational models such as multivariate linear-regression analysis, support vector regression, and artificial neural network, have been proposed in the past decade. In these models, linear models are generally lack of precision because of ignoring intrinsic nonlinearities of complex psychophysiological processes; and nonlinear models commonly adopt complicated algorithms. To improve accuracy and simplify model, we introduce a new computational modeling method named as higher-order multivariable polynomial regression to estimate human affective states. The study employs standardized pictures in the International Affective Picture System to induce thirty subjects’ affective states, and obtains pure affective patterns of skin conductance as input variables to the higher-order multivariable polynomial model for predicting affective valence and arousal. Experimental results show that our method is able to obtain efficient correlation coefficients of 0.98 and 0.96 for estimation of affective valence and arousal, respectively. Moreover, the method may provide certain indirect evidences that valence and arousal have their brain’s motivational circuit origins. Thus, the proposed method can serve as a novel one for efficiently estimating human affective states. PMID:26996254
Children's Subjective Emotional Reactivity to Affective Pictures: Gender Differences and Their Antisocial Correlates in an Unselected Sample of 7-11-Year-Olds

ERIC Educational Resources Information Center

Sharp, Carla; Van Goozen, Stephanie; Goodyer, Ian

2006-01-01

Background: Differential responses in terms of gender and antisocial behaviour in emotional reactivity to affective pictures using the International Affective Picture System (IAPS) have been demonstrated in adult and adolescent samples. Moreover, a quadratic relationship between the arousal (intensity) and valence (degree of unpleasantness) has…
Towards accurate ab initio predictions of the vibrational spectrum of methane

NASA Technical Reports Server (NTRS)

Schwenke, David W.

2002-01-01

We have carried out extensive ab initio calculations of the electronic structure of methane, and these results are used to compute vibrational energy levels. We include basis set extrapolations, core-valence correlation, relativistic effects, and Born-Oppenheimer breakdown terms in our calculations. Our ab initio predictions of the lowest lying levels are superb.
Atomic data and line intensities for the S V ion

NASA Astrophysics Data System (ADS)

Iorga, C.; Stancalie, V.

2017-05-01

The energy levels, oscillator strengths, spontaneous radiative decay rates, lifetimes and electron impact collision strengths have been obtained for the [ Ne ] 3s nl, [ Ne ] 3p nl, [ Ne ] 3d nl configurations belonging to S V ion, with n ≤ 7 and l ≤ 4, resulting in 567 fine-structure levels. The calculations have been performed within the fully relativistic Flexible Atomic Code (FAC, Gu, 2008) framework and the distorted wave approximation. To attain the desired accuracy for the levels energy, the valence-valence and valence-core correlations have been taken care of by including 96 configuration state functions (CSFs) in the model, reaching a total of 3147 fine-structure levels. Two separate calculations have been performed with the local central potential computed for two different average configurations. A third calculation is also performed without the addition of the core-excited states in the atomic model for completeness. The effects of slightly different mean configurations and valence-core correlations on the energy levels and decay rates are investigated. The collision data have been computed employing the relativistic distorted-wave method along with the atomic model containing the 96 CSFs and corresponding to the ground state mean configuration. The collision strengths corresponding to excitation from the first four fine-structure levels are given for five energy values of the scattered electron 2.65, 6.18, 11.02, 17.36, 25.43 Rydberg, plus an additional variable small energy value near the threshold. A collisional-radiative model has been employed to solve the rate equations for the populations of the 567 fine-structure levels, for a temperature of LogTE(K) = 5.2 corresponding to the maximum abundance of S V, and at densities 106-1016cm-3, assuming a Maxwellian electron energy distribution function and black body radiation of temperature 6000 K and dilution factor 0.35 for the photon distribution function. The main processes responsible for the level population variations are the electron-impact collisional excitation and the radiative decay along with their inverse processes. As a result, the level populations along with the spectral high-line intensity ratios are provided.
Neural substrate of the late positive potential in emotional processing

PubMed Central

Liu, Yuelu; Huang, Haiqing; McGinnis, Menton; Keil, Andreas; Ding, Mingzhou

2012-01-01

The late positive potential (LPP) is a reliable electrophysiological index of emotional perception in humans. Despite years of research the brain structures that contribute to the generation and modulation of LPP are not well understood. Recording EEG and fMRI simultaneously, and applying a recently proposed single-trial ERP analysis method, we addressed the problem by correlating the single-trial LPP amplitude evoked by affective pictures with the blood-oxygen-level-dependent (BOLD) activity. Three results were found. First, relative to neutral pictures, pleasant and unpleasant pictures elicited enhanced LPP, as well as heightened BOLD activity in both visual cortices and emotion-processing structures such as amygdala and prefrontal cortex, consistent with previous findings. Second, the LPP amplitude across three picture categories was significantly correlated with BOLD activity in visual cortices, temporal cortices, amygdala, orbitofrontal cortex, and insula. Third, within each picture category, LPP-BOLD coupling revealed category-specific differences. For pleasant pictures, the LPP amplitude was coupled with BOLD in occipitotemporal junction, medial prefrontal cortex, amygdala, and precuneus, whereas for unpleasant pictures, significant LPP-BOLD correlation was observed in ventrolateral prefrontal cortex, insula, and posterior cingulate cortex. These results suggest that LPP is generated and modulated by an extensive brain network comprised of both cortical and subcortical structures associated with visual and emotional processing and the degree of contribution by each of these structures to the LPP modulation is valence-specific. PMID:23077042
Valence evaluation with approaching or withdrawing cues: directly testing valence-arousal conflict theory.

PubMed

Wang, Yan Mei; Li, Ting; Li, Lin

2017-07-19

The valence-arousal conflict theory assumes that both valence and arousal will trigger approaching or withdrawing tendencies. It also predicts that the speed of processing emotional stimuli will depend on whether valence and arousal trigger conflicting or congruent motivational tendencies. However, most previous studies have provided evidence of the interaction between valence and arousal only, and have not provided direct proof of the interactive links between valence, arousal and motivational tendencies. The present study provides direct evidence for the relationship between approach-withdrawal tendencies and the valence-arousal conflict. In an empirical test, participants were instructed to judge the valence of emotional words after visual-spatial cues that appeared to be either approaching or withdrawing from participants. A three-way interaction (valence, arousal, and approach-withdrawal tendency) was observed such that the response time was shorter if participants responded to a negative high-arousal stimulus after a withdrawing cue, or to a positive low-arousal stimulus after an approaching cue. These findings suggest that the approach-withdrawal tendency indeed plays a crucial role in valence-arousal conflict, and that the effect depends on the congruency of valence, arousal and tendency at an early stage of processing.
The effect of diffuse basis functions on valence bond structural weights

NASA Astrophysics Data System (ADS)

Galbraith, John Morrison; James, Andrew M.; Nemes, Coleen T.

2014-03-01

Structural weights and bond dissociation energies have been determined for H-F, H-X, and F-X molecules (-X = -OH, -NH2, and -CH3) at the valence bond self-consistent field (VBSCF) and breathing orbital valence bond (BOVB) levels of theory with the aug-cc-pVDZ and 6-31++G(d,p) basis sets. At the BOVB level, the aug-cc-pVDZ basis set yields a counterintuitive ordering of ionic structural weights when the initial heavy atom s-type basis functions are included. For H-F, H-OH, and F-X, the ordering follows chemical intuition when these basis functions are not included. These counterintuitive weights are shown to be a result of the diffuse polarisation function on one VB fragment being spatially located, in part, on the other VB fragment. Except in the case of F-CH3, this problem is corrected with the 6-31++G(d,p) basis set. The initial heavy atom s-type functions are shown to make an important contribution to the VB orbitals and bond dissociation energies and, therefore, should not be excluded. It is recommended to not use diffuse basis sets in valence bond calculations unless absolutely necessary. If diffuse basis sets are needed, the 6-31++G(d,p) basis set should be used with caution and the structural weights checked against VBSCF values which have been shown to follow the expected ordering in all cases.
Communication: a density functional with accurate fractional-charge and fractional-spin behaviour for s-electrons.

PubMed

Johnson, Erin R; Contreras-García, Julia

2011-08-28

We develop a new density-functional approach combining physical insight from chemical structure with treatment of multi-reference character by real-space modeling of the exchange-correlation hole. We are able to recover, for the first time, correct fractional-charge and fractional-spin behaviour for atoms of groups 1 and 2. Based on Becke's non-dynamical correlation functional [A. D. Becke, J. Chem. Phys. 119, 2972 (2003)] and explicitly accounting for core-valence separation and pairing effects, this method is able to accurately describe dissociation and strong correlation in s-shell many-electron systems. © 2011 American Institute of Physics
Gallium Compounds: A Possible Problem for the G2 Approaches

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Melius, Carl F.; Allendorf, Mark D.; Arnold, James (Technical Monitor)

1998-01-01

The G2 atomization energies of fluorine and oxygen containing Ga compounds are greatly in error. This arises from an inversion of the Ga 3d core orbital and the F 2s or O 2s valence orbitals. Adding the Ga 3d orbital to the correlation treatment or removing the F 2s orbitals from the correlation treatment are shown to eliminate the problem. Removing the O 2s orbital from the correlation treatment reduces the error, but it can still be more than 6 kcal/mol. It is concluded that the experimental atomization energy of GaF2 is too large.
Social Inferences from Faces: Ambient Images Generate a Three-Dimensional Model

ERIC Educational Resources Information Center

Sutherland, Clare A. M.; Oldmeadow, Julian A.; Santos, Isabel M.; Towler, John; Burt, D. Michael; Young, Andrew W.

2013-01-01

Three experiments are presented that investigate the two-dimensional valence/trustworthiness by dominance model of social inferences from faces (Oosterhof & Todorov, 2008). Experiment 1 used image averaging and morphing techniques to demonstrate that consistent facial cues subserve a range of social inferences, even in a highly variable sample of…
Low-lying electronic states of Li 2+ and Li 2-

NASA Astrophysics Data System (ADS)

Konowalow, Daniel D.; Fish, James L.

1984-02-01

Potential curves for the eight lowest lying electronic states of Li2+ and the two lowest-lying states of Li2- are obtained by valence configuration calculations which-utilize an effective core potential. The calculated ionization potential of the ground state of Li2 is found to b. 5.16 eV and its electron affinity is 0.429 eV. Both values are in excellent agreement with recent experimental values and with value deduced from other high quality ab initio quantum mechanical treatments. When our potential curve for the Li2+(12Σg+ state, is corrected for the core-valence correlation error we obtain spectroscopic constants which agree nicely with the experimental values of Bernheim, Gold and Tipton (BGT). For example, we findDe = 10460 ± 140 cm-1 while BGT reportDe = 10469 ± 6 cm-1.
Revisiting Photoemission and Inverse Photoemission Spectra of Nickel Oxide from First Principles: Implications for Solar Energy Conversion

PubMed Central

2015-01-01

We use two different ab initio quantum mechanics methods, complete active space self-consistent field theory applied to electrostatically embedded clusters and periodic many-body G0W0 calculations, to reanalyze the states formed in nickel(II) oxide upon electron addition and ionization. In agreement with interpretations of earlier measurements, we find that the valence and conduction band edges consist of oxygen and nickel states, respectively. However, contrary to conventional wisdom, we find that the oxygen states of the valence band edge are localized whereas the nickel states at the conduction band edge are delocalized. We argue that these characteristics may lead to low electron–hole recombination and relatively efficient electron transport, which, coupled with band gap engineering, could produce higher solar energy conversion efficiency compared to that of other transition-metal oxides. Both methods find a photoemission/inverse-photoemission gap of 3.6–3.9 eV, in good agreement with the experimental range, lending credence to our analysis of the electronic structure of NiO. PMID:24689856
Music for a Brighter World: Brightness Judgment Bias by Musical Emotion.

PubMed

Bhattacharya, Joydeep; Lindsen, Job P

2016-01-01

A prevalent conceptual metaphor is the association of the concepts of good and evil with brightness and darkness, respectively. Music cognition, like metaphor, is possibly embodied, yet no study has addressed the question whether musical emotion can modulate brightness judgment in a metaphor consistent fashion. In three separate experiments, participants judged the brightness of a grey square that was presented after a short excerpt of emotional music. The results of Experiment 1 showed that short musical excerpts are effective emotional primes that cross-modally influence brightness judgment of visual stimuli. Grey squares were consistently judged as brighter after listening to music with a positive valence, as compared to music with a negative valence. The results of Experiment 2 revealed that the bias in brightness judgment does not require an active evaluation of the emotional content of the music. By applying a different experimental procedure in Experiment 3, we showed that this brightness judgment bias is indeed a robust effect. Altogether, our findings demonstrate a powerful role of musical emotion in biasing brightness judgment and that this bias is aligned with the metaphor viewpoint.
Organic photochemical storage of solar energy. Progress report, February 1, 1979-January 31, 1980

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jones, G. II

1980-02-01

Study of valence isomerization of organic compounds has focused on two mechanisms of photosensitization involving either electron donor-acceptor interaction or energy transfer. The quenching of fluorescent sensitizers by isomerizable substrates results in the formation of excited complexes. These sensitizer-substrate pairs are highly polarized, leading to changes in bond order for the substrates. For several substrates such as quadricyclene, hexamethyldewarbenzene, and a nonbornadiene derivative, this perturbation results in efficient valence isomerization. Isomerization observed on irradiation of charge transfer complexes of isomerizable substrates is consistent with a similar exciplex - template mechanism. The energy transfer mechanism of photosensitization has been studied bymore » measuring the temperature dependence of quantum yield for isomerization of dimethyl norbornadiene-2,3-dicarboxylate sensitized by benzanthrone. From temperature and quencher concentration profiles quenching constants have been obtained which are consistent with an endoergic triplet energy transfer mechanism. The thermal upconversion of the low energy triplet of benzanthrone results in a threefold increase in isomerization quantum yield over a 90/sup 0/ temperature range.« less
Cross-modal Associations between Real Tastes and Colors.

PubMed

Saluja, Supreet; Stevenson, Richard J

2018-06-02

People make reliable and consistent matches between taste and color. However, in contrast to other cross-modal correspondences, all of the research to date has used only taste words (and often color words too), potentially limiting our understanding of how taste-color matches arise. Here, participants sampled the five basic tastes, at three concentration steps, and selected their best matching color from a color-wheel. This test was repeated, and in addition, participants evaluated the valence of the taste and their color choice, as well as the qualities/intensities of the taste stimuli. Participants were then presented with taste names and asked to generate the best matching color name, as well as reporting how they made their earlier choices. Color selections were reliable and consistent, and closely followed those based on taste word matches obtained in this and prior studies. Most participants reported basing their color choices on their associated taste-object (often foods). There was marked similarity in valence between taste and color choices, and the saturation of color choices was related to tastant concentration. We discuss what drives color-taste pairings, with learning suggested as one possible mechanism.
Music for a Brighter World: Brightness Judgment Bias by Musical Emotion

PubMed Central

2016-01-01

A prevalent conceptual metaphor is the association of the concepts of good and evil with brightness and darkness, respectively. Music cognition, like metaphor, is possibly embodied, yet no study has addressed the question whether musical emotion can modulate brightness judgment in a metaphor consistent fashion. In three separate experiments, participants judged the brightness of a grey square that was presented after a short excerpt of emotional music. The results of Experiment 1 showed that short musical excerpts are effective emotional primes that cross-modally influence brightness judgment of visual stimuli. Grey squares were consistently judged as brighter after listening to music with a positive valence, as compared to music with a negative valence. The results of Experiment 2 revealed that the bias in brightness judgment does not require an active evaluation of the emotional content of the music. By applying a different experimental procedure in Experiment 3, we showed that this brightness judgment bias is indeed a robust effect. Altogether, our findings demonstrate a powerful role of musical emotion in biasing brightness judgment and that this bias is aligned with the metaphor viewpoint. PMID:26863420
Electronic structure of disordered CuPd alloys: A two-dimensional positron-annihilation study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smedskjaer, L.C.; Benedek, R.; Siegel, R.W.

1987-11-23

Two-dimensional--angular-correlation experiments using posi- tron-annihilation spectroscopy were performed on a series of disordered Cu-rich CuPd-alloy single crystals. The results are compared with theoretical calculations based on the Korringa-Kohn-Rostoker coherent-potential approximation. Our experiments confirm the theoretically predicted flattening of the alloy Fermi surface near (110) with increasing Pd concentration. The momentum densities and the two-dimensional--angular-correlation spectra around zero momentum exhibit a characteristic signature of the electronic states near the valence-band edge in the alloy.

Optical characteristics of p-type GaAs-based semiconductors towards applications in photoemission infrared detectors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lao, Y. F.; Perera, A. G. U., E-mail: uperera@gsu.edu; Center for Nano-Optics

2016-03-14

Free-carrier effects in a p-type semiconductor including the intra-valence-band and inter-valence-band optical transitions are primarily responsible for its optical characteristics in infrared. Attention has been paid to the inter-valence-band transitions for the development of internal photoemission (IPE) mid-wave infrared (MWIR) photodetectors. The hole transition from the heavy-hole (HH) band to the spin-orbit split-off (SO) band has demonstrated potential applications for 3–5 μm detection without the need of cooling. However, the forbidden SO-HH transition at the Γ point (corresponding to a transition energy Δ{sub 0}, which is the split-off gap between the HH and SO bands) creates a sharp drop around 3.6 μmmore » in the spectral response of p-type GaAs/AlGaAs detectors. Here, we report a study on the optical characteristics of p-type GaAs-based semiconductors, including compressively strained InGaAs and GaAsSb, and a dilute magnetic semiconductor, GaMnAs. A model-independent fitting algorithm was used to derive the dielectric function from experimental reflection and transmission spectra. Results show that distinct absorption dip at Δ{sub 0} is observable in p-type InGaAs and GaAsSb, while GaMnAs displays enhanced absorption without degradation around Δ{sub 0}. This implies the promise of using GaMnAs to develop MWIR IPE detectors. Discussions on the optical characteristics correlating with the valence-band structure and free-hole effects are presented.« less
Momentum-dependent hybridization gap and dispersive in-gap state of the Kondo semiconductor SmB6

NASA Astrophysics Data System (ADS)

Miyazaki, Hidetoshi; Hajiri, Tetsuya; Ito, Takahiro; Kunii, Satoru; Kimura, Shin-ichi

2012-08-01

We report the temperature-dependent three-dimensional angle-resolved photoemission spectra of the Kondo semiconductor SmB6. We found a difference in the temperature dependence of the peaks at the X and Γ points, due to hybridization between the Sm 5d conduction band and the nearly localized Sm 4f state. The peak intensity at the X point has the same temperature dependence as the valence transition below 120 K, while that at the Γ point is consistent with the magnetic excitation at Q=(0.5,0.5,0.5) below 30 K. This suggests that the hybridization with the valence transition mainly occurs near the X point, and the initial state of the magnetic excitation is located near the Γ point.
High-temperature fcc phase of Pr: Negative thermal expansion and intermediate valence state

NASA Astrophysics Data System (ADS)

Kuznetsov, A. Yu.; Dmitriev, V. P.; Bandilet, O. I.; Weber, H.-P.

2003-08-01

A high-temperature angle-dispersive synchrotron radiation diffraction study has revealed the double hexagonal-close-packed-to-face-centered-cubic (dhcp-to-fcc) transformation in the Pr metal occurring martensitically between 575 and 1035 K. The high-temperature fcc phase shows a negative thermal expansion in the range 600 800 K, attributed to the 4f-electron delocalization. A phenomenological theory is developed, which explains consistently the observed effect in terms of the mean valence variation of the metal as a function of temperature; it also predicts the existence of an isostructural phase transition and of a critical end point of a gas-liquid type in compressed Pr. The analysis of published data on P-T variation of conductivity of Pr supports this prediction.
Is heart rate variability (HRV) an adequate tool for evaluating human emotions? - A focus on the use of the International Affective Picture System (IAPS).

PubMed

Choi, Kwang-Ho; Kim, Junbeom; Kwon, O Sang; Kim, Min Ji; Ryu, Yeon Hee; Park, Ji-Eun

2017-05-01

Because human emotion varies greatly among individuals and is a qualitative factor, measuring it with any degree of accuracy is very difficult. Heart rate variability (HRV), which is used in evaluations of the autonomic nervous system (ANS), is used to evaluate human emotions. This study examines the validity of HRV as a tool to evaluate emotions using the International Affective Picture System (IAPS). For experimentation, five photos were selected for each of the categories of "happy," "unhappy", and "neutral" from among the images provided by the IAPS. The subjects were required to complete the Self-Assessment Manikin (SAM) after being shown each picture. We extracted the R-R interval (RRI) value of each photo from the PPG, as well as the valence, arousal, and dominance value of each photo from the SAM to analyze their correlation. As results, there was significant positive correlation with valence and significant negative correlation with dominance in the photo simulation associated with the "unhappy" emotion, only when the arousal value exceeded a critical value. Therefore, the findings of this study suggest that it is possible to use an HRV-based evaluation only when a high level of emotion is induced by visual stimulation. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.
Emotion dynamics and tinnitus: Daily life data from the “TrackYourTinnitus” application

PubMed Central

Probst, Thomas; Pryss, Rüdiger; Langguth, Berthold; Schlee, Winfried

2016-01-01

It is well established that emotions influence tinnitus, but the role of emotion dynamics remains unclear. The present study investigated emotion dynamics in N = 306 users of the “TrackYourTinnitus” application who completed the Mini-Tinnitus Questionnaire (Mini-TQ) at one assessment point and provided complete data on at least five assessment points for the following state variables: tinnitus loudness, tinnitus distress, arousal, valence. The repeated arousal and valence ratings were used for two operationalizations of emotion dynamics: intra-individual variability of affect intensity (pulse) as well as intra-individual variability of affect quality (spin). Pearson correlation coefficients showed that the Mini-TQ was positively correlated with pulse (r = 0.19; p < 0.05) as well as with spin (r = 0.12; p < 0.05). Multilevel models revealed the following results: increases in tinnitus loudness were more strongly associated with increases in tinnitus distress at higher levels of pulse as well as at higher levels of spin (both p < 0.05), whereby increases in tinnitus loudness correlated even stronger with increases in tinnitus distress when both pulse as well as spin were high (p < 0.05). Moreover, increases in spin were associated with a less favorable time course of tinnitus loudness (p < 0.05). To conclude, equilibrating emotion dynamics might be a potential target in the prevention and treatment of tinnitus. PMID:27488227
Differentiating the influence of incidental anger and fear on risk decision-making.

PubMed

Yang, Qiwei; Zhao, Ding; Wu, Yan; Tang, Ping; Gu, Ruolei; Luo, Yue-Jia

2018-02-01

Previous research has revealed that incidental emotions of different valence (positive/negative/neutral) produce distinct impacts on risk decision-making. This study went on to compare the effects of different emotions of which the valence are identical. We focused on anger and fear, both of which are negative emotions but differ in motivational and appraisal dimensions. Participants finished a forced-choice gambling task, during which incidental emotions (anger/fear/happy) were elicited by facial stimuli selected from the Chinese Facial Affective Picture System. Behavioral and event-related potential (ERP) data were recorded in the experiment, which showed that anger and fear were different in their influence on behavioral risk preference and the relationship between outcome processing and subsequent risk decisions. Regarding the behavioral results, risk preference in the anger condition was higher than the fear condition, but lower than the happy condition. Regarding the ERP results elicited by outcome feedback (gain/loss), in the fear condition, the feedback-related negativity (FRN) was positively correlated with risk preference; in the anger condition, the gain-related P3 component was positively correlated with risk preference; in the happy condition, both the FRN and the loss-related P3 was negatively correlated with risk preference. The current findings provide novel insight into distinguishing the effect of different incidental emotions on risk preference. Copyright © 2017 Elsevier Inc. All rights reserved.
High-level ab initio enthalpies of formation of 2,5-dimethylfuran, 2-methylfuran, and furan.

PubMed

Feller, David; Simmie, John M

2012-11-29

A high-level ab initio thermochemical technique, known as the Feller-Petersen-Dixon method, is used to calculate the total atomization energies and hence the enthalpies of formation of 2,5-dimethylfuran, 2-methylfuran, and furan itself as a means of rationalizing significant discrepancies in the literature. In order to avoid extremely large standard coupled cluster theory calculations, the explicitly correlated CCSD(T)-F12b variation was used with basis sets up to cc-pVQZ-F12. After extrapolating to the complete basis set limit and applying corrections for core/valence, scalar relativistic, and higher order effects, the final Δ(f)H° (298.15 K) values, with the available experimental values in parentheses are furan -34.8 ± 3 (-34.7 ± 0.8), 2-methylfuran -80.3 ± 5 (-76.4 ± 1.2), and 2,5-dimethylfuran -124.6 ± 6 (-128.1 ± 1.1) kJ mol(-1). The theoretical results exhibit a compelling internal consistency.
Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. Part I: Accurate Thermochemistry and Barrier Heights

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alecu, I. M.; Truhlar, D. G.

2011-04-07

The reactions of CH 3OH with the HO 2 and CH 3 radicals are important in the combustion of methanol and are prototypes for reactions of heavier alcohols in biofuels. The reaction energies and barrier heights for these reaction systems are computed with CCSD(T) theory extrapolated to the complete basis set limit using correlation-consistent basis sets, both augmented and unaugmented, and further refined by including a fully coupled treatment of the connected triple excitations, a second-order perturbative treatment of quadruple excitations (by CCSDT(2) Q), core–valence corrections, and scalar relativistic effects. It is shown that the M08-HX and M08-SO hybrid meta-GGAmore » density functionals can achieve sub-kcal mol -1 agreement with the high-level ab initio results, identifying these functionals as important potential candidates for direct dynamics studies on the rates of these and homologous reaction systems.« less
A Multidimensional Measure of Work Valences

ERIC Educational Resources Information Center

Porfeli, Erik J.; Lee, Bora; Weigold, Ingrid K.

2012-01-01

Work valence is derived from expectancy-valence theory and the literature on children's vocational development and is presumed to be a general appraisal of work that emerges during the childhood period. Work valence serves to promote and inhibit the motivation and tasks associated with vocational development. A measure of work valence, composed of…
Two-color infrared detector

DOEpatents

Klem, John F; Kim, Jin K

2014-05-13

A two-color detector includes a first absorber layer. The first absorber layer exhibits a first valence band energy characterized by a first valence band energy function. A barrier layer adjoins the first absorber layer at a first interface. The barrier layer exhibits a second valence band energy characterized by a second valence band energy function. The barrier layer also adjoins a second absorber layer at a second interface. The second absorber layer exhibits a third valence band energy characterized by a third valence band energy function. The first and second valence band energy functions are substantially functionally or physically continuous at the first interface and the second and third valence band energy functions are substantially functionally or physically continuous at the second interface.
Pubertal changes in emotional information processing: pupillary, behavioral, and subjective evidence during emotional word identification.

PubMed

Silk, Jennifer S; Siegle, Greg J; Whalen, Diana J; Ostapenko, Laura J; Ladouceur, Cecile D; Dahl, Ronald E

2009-01-01

This study investigated pupillary and behavioral responses to an emotional word valence identification paradigm among 32 pre-/early pubertal and 34 mid-/late pubertal typically developing children and adolescents. Participants were asked to identify the valence of positive, negative, and neutral words while pupil dilation was assessed using an eyetracker. Mid-/late pubertal children showed greater peak pupillary reactivity to words presented during the emotional word identification task than pre-/early pubertal children, regardless of word valence. Mid-/late pubertal children also showed smaller sustained pupil dilation than pre-/early pubertal children after the word was no longer on screen. These findings were replicated controlling for participants' age. In addition, mid-/late pubertal children had faster reaction times to all words, and rated themselves as more emotional during their laboratory visit compared to pre-/early pubertal children. Greater recall of emotional words following the task was associated with mid-/late pubertal status, and greater recall of emotional words was also associated with higher peak pupil dilation. These results provide physiological, behavioral, and subjective evidence consistent with a model of puberty-specific changes in neurobehavioral systems underpinning emotional reactivity.
Learning to (dis)like: The effect of evaluative conditioning with tastes and faces on odor valence assessed by implicit and explicit measurements.

PubMed

van den Bosch, I; van Delft, J M; de Wijk, R A; de Graaf, C; Boesveldt, S

2015-11-01

Evaluative conditioning may be an important mechanism for learning food preferences and aversions; however, in both real life and experimental settings it has not been consistently successful. The current study aimed to gain more insight into which underlying factors may contribute to a successful outcome of olfactory evaluative conditioning. Two groups of 18 participants came in on three consecutive days, and were repeatedly exposed to four novel, neutral odors (CS) coupled to varying disliked, neutral, liked, or no stimuli (taste and/or pictures, US), following a 50% reinforcement schedule, leading to 40 odor presentations per session. Liking ratings, as well as changes in the autonomic nervous system were assessed before, during and after conditioning. We were able to induce negative, but not positive, affective changes by pairing neutral odors with tastes and pictures differing in valence. Negative as well as multimodal stimuli appear to be more potent US, since they may be considered more salient. Lastly, results of the current study imply that heart rate is responsive to changes in valence of olfactory stimuli, and perhaps even more sensitive than explicit ratings of liking. Copyright © 2015 Elsevier Inc. All rights reserved.
Pubertal Changes in Emotional Information Processing: Pupillary, Behavioral, and Subjective Evidence during Emotional Word Identification

PubMed Central

Silk, Jennifer S.; Siegle, Greg J.; Whalen, Diana J.; Ostapenko, Laura J.; Ladouceur, Cecile D.; Dahl, Ronald E.

2008-01-01

This study investigated pupillary and behavioral responses to an emotional word valence identification paradigm among 32 pre/early and 34 mid/late pubertal typically developing children and adolescents. Participants were asked to identify the valence of positive, negative, and neutral words while pupil dilation was assessed using an eye-tracker. Mid-to-late pubertal children showed greater peak pupillary reactivity to words presented during the emotional word identification task than pre-to-early pubertal children, regardless of word valence. Mid-to-late pubertal children also showed smaller sustained pupil dilation than pre-to-early pubertal children after the word was no longer on screen. These findings were replicated controlling for participants’ age. Additionally, mid-to-late pubertal children had faster reaction times to all words, and rated themselves as more emotional during their laboratory visit compared to pre-to-early pubertal children. Greater recall of emotional words following the task was associated with mid-to-late pubertal status, and greater recall of emotional words was also associated with higher peak pupil dilation. These results provide physiological, behavioral, and subjective evidence consistent with a model of puberty-specific changes in neurobehavioral systems underpinning emotional reactivity. PMID:19144220
Is music a memory booster in normal aging? The influence of emotion.

PubMed

Ratovohery, Stéphie; Baudouin, Alexia; Gachet, Aude; Palisson, Juliette; Narme, Pauline

2018-05-17

Age-related differences in episodic memory have been explained by a decrement in strategic encoding implementation. It has been shown in clinical populations that music can be used during the encoding stage as a mnemonic strategy to learn verbal information. The effectiveness of this strategy remains equivocal in older adults (OA). Furthermore, the impact of the emotional valence of the music used has never been investigated in this context. Thirty OA and 24 young adults (YA) learned texts that were either set to music that was positively or negatively valenced, or spoken only. Immediate and delayed recalls were measured. Results showed that: (i) OA perform worse than YA in immediate and delayed recall; (ii) sung lyrics are better remembered than spoken ones in OA, but only when the associated music is positively-valenced; (iii) this pattern is observed regardless the retention delay. These findings support the benefit of a musical encoding on verbal learning in healthy OA and are consistent with the positivity effect classically reported in normal aging. Added to the potential applications in daily life, the results are discussed with respect to the theoretical hypotheses of the mechanisms underlying the advantage of musical encoding.
Structure and capacitance of an electric double layer of an asymmetric valency dimer electrolyte: A comparison of the density functional theory with Monte Carlo simulations

DOE PAGES

Henderson, Douglas; Silvestre-Alcantara, Whasington; Kaja, Monika; ...

2016-08-18

Here, the density functional theory is applied to a study of the structure and differential capacitance of a planar electric double layer formed by a valency asymmetric mixture of charged dimers and monomers. The dimer consists of two tangentially tethered hard spheres of equal diameters of which one is charged and the other is neutral, while the monomer is a charged hard sphere of the same size. The dimer electrolyte is next to a uniformly charged, smooth planar electrode. The electrode-particle singlet distributions, the mean electrostatic potential, and the differential capacitance for the model double layer are evaluated for amore » 2:1/1:2 valency electrolyte at a given concentration. Important consequences of asymmetry in charges and in ion shapes are (i) a finite, non-zero potential of zero charge, and (ii) asymmetric shaped 2:1 and 1:2 capacitance curves which are not mirror images of each other. Comparisons of the density functional results with the corresponding Monte Carlo simulations show the theoretical predictions to be in good agreement with the simulations overall except near zero surface charge.« less
A modified model for calculating lattice thermal expansion of I{sub 2}-IV-VI{sub 3} and I{sub 3}-V-VI{sub 4} tetrahedral compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Omar, M.S.

2007-05-03

A general empirical formula was found for calculating lattice thermal expansion for compounds having their properties extended for compound groups having different mean ionicity as well as more than one type of cation atoms with that of different numbers of them such as I{sub 2}-IV-VI{sub 3} and I{sub 3}-V-VI{sub 4}. The difference in the valence electrons for cations and anions in the compound was used to correlate the deviations caused by the compound ionicity. The ionicity effects, which are due to their different numbers for their types, were also added to the correlation equation. In general, the lattice thermal expansionmore » for a compound semiconductor can be calculated from a relation containing melting point, mean atomic distance and number of valence electrons for the atoms forming the compound. The mean ionicity for the group compounds forming I{sub 2}-IV-VI{sub 3} was found to be 0.323 and 0.785 for the ternary group compounds of I{sub 3}-V-VI{sub 4}.« less
Markovian and non-Markovian light-emission channels in strained quantum wires.

PubMed

Lopez-Richard, V; González, J C; Matinaga, F M; Trallero-Giner, C; Ribeiro, E; Sousa Dias, M Rebello; Villegas-Lelovsky, L; Marques, G E

2009-09-01

We have achieved conditions to obtain optical memory effects in semiconductor nanostructures. The system is based on strained InP quantum wires where the tuning of the heavy-light valence band splitting has allowed the existence of two independent optical channels with correlated and uncorrelated excitation and light-emission processes. The presence of an optical channel that preserves the excitation memory is unambiguously corroborated by photoluminescence measurements of free-standing quantum wires under different configurations of the incoming and outgoing light polarizations in various samples. High-resolution transmission electron microscopy and electron diffraction indicate the presence of strain effects in the optical response. By using this effect and under certain growth conditions, we have shown that the optical recombination is mediated by relaxation processes with different natures: one a Markov and another with a non-Markovian signature. Resonance intersubband light-heavy hole transitions assisted by optical phonons provide the desired mechanism for the correlated non-Markovian carrier relaxation process. A multiband calculation for strained InP quantum wires was developed to account for the description of the character of the valence band states and gives quantitative support for light hole-heavy hole transitions assisted by optical phonons.
Correlation between valence electronic structure and magnetic properties in RCo5 (R = rare earth) intermetallic compound

NASA Astrophysics Data System (ADS)

Zhi-Qin, Xue; Yong-Quan, Guo

2016-06-01

The magnetisms of RCo5 (R = rare earth) intermetallics are systematically studied with the empirical electron theory of solids and molecules (EET). The theoretical moments and Curie temperatures agree well with experimental ones. The calculated results show strong correlations between the valence electronic structure and the magnetic properties in RCo5 intermetallic compounds. The moments of RCo5 intermetallics originate mainly from the 3d electrons of Co atoms and 4f electrons of rare earth, and the s electrons also affect the magnetic moments by the hybridization of d and s electrons. It is found that moment of Co atom at 2c site is higher than that at 3g site due to the fact that the bonding effect between R and Co is associated with an electron transformation from 3d electrons into covalence electrons. In the heavy rare-earth-based RCo5 intermetallics, the contribution to magnetic moment originates from the 3d and 4f electrons. The covalence electrons and lattice electrons also affect the Curie temperature, which is proportional to the average moment along the various bonds. Project supported by the National Natural Science Foundation of China (Grant No. 11274110).
Short-Range Nucleon-Nucleon Correlations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Douglas Higinbotham

2011-10-01

Valence-shell nucleon knock-out experiments, such as 12C(e,e'p)11B, measure less strength then is predicted by independent particle shell model calculations. The theoretical solution to this problem is to include the correlations between the nucleons in the nucleus in the calculations. Motivated by these results, many electron scattering experiments have tried to directly observe these correlations in order to gain new insight into the short-range part of the nucleon-nucleon potential. Unfortunately, many competing mechanisms can cause the same observable final-state as an initial-state correlation, making truly isolating the signal extremely challenging. This paper reviews the recent experimental evidence for short-range correlations, asmore » well as explores the possibility that such correlations are responsible for the EMC effect in the 0.3 < xB < 0.7 deep inelastic scattering ratios.« less
Character Disposition and Behavior Type: Influences of Valence on Preschool Children's Social Judgments

ERIC Educational Resources Information Center

Jones, Elaine F.; Tobias, Marvin; Pauley, Danielle; Thomson, Nicole Renick; Johnson, Shawana Lewis

2009-01-01

The authors studied the influences of valence information on preschool children's (n = 47) moral (good or bad), liking (liked or disliked by a friend), and consequence-of-behavior (reward or punishment) judgments. The authors presented 8 scenarios describing the behavior valence, positive valence (help, share), negative valence (verbal insult,…

Hybrid Correlation Energy (HyCE): An Approach Based on Separate Evaluations of Internal and External Components.

PubMed

Ivanic, Joseph; Schmidt, Michael W

2018-06-04

A novel hybrid correlation energy (HyCE) approach is proposed that determines the total correlation energy via distinct computation of its internal and external components. This approach evolved from two related studies. First, rigorous assessment of the accuracies and size extensivities of a number of electron correlation methods, that include perturbation theory (PT2), coupled-cluster (CC), configuration interaction (CI), and coupled electron pair approximation (CEPA), shows that the CEPA(0) variant of the latter and triples-corrected CC methods consistently perform very similarly. These findings were obtained by comparison to near full CI results for four small molecules and by charting recovered correlation energies for six steadily growing chain systems. Second, by generating valence virtual orbitals (VVOs) and utilizing the CEPA(0) method, we were able to partition total correlation energies into internal (or nondynamic) and external (or dynamic) parts for the aforementioned six chain systems and a benchmark test bed of 36 molecules. When using triple-ζ basis sets it was found that per orbital internal correlation energies were appreciably larger than per orbital external energies and that the former showed far more chemical variation than the latter. Additionally, accumulations of external correlation energies were seen to proceed smoothly, and somewhat linearly, as the virtual space is gradually increased. Combination of these two studies led to development of the HyCE approach, whereby the internal and external correlation energies are determined separately by CEPA(0)/VVO and PT2/external calculations, respectively. When applied to the six chain systems and the 36-molecule benchmark test set it was found that HyCE energies followed closely those of triples-corrected CC and CEPA(0) while easily outperforming MP2 and CCSD. The success of the HyCE approach is more notable when considering that its cost is only slightly more than MP2 and significantly cheaper than the CC approaches.
Age-Dependent Positivity-Bias in Children’s Processing of Emotion Terms

PubMed Central

Bahn, Daniela; Vesker, Michael; García Alanis, José C.; Schwarzer, Gudrun; Kauschke, Christina

2017-01-01

Emotions play an important role in human communication, and the daily-life interactions of young children often include situations that require the verbalization of emotional states with verbal means, e.g., with emotion terms. Through them, one can express own emotional states and those of others. Thus, the acquisition of emotion terms allows children to participate more intensively in social contexts – a basic requirement for learning new words and for elaborating socio-emotional skills. However, little is known about how children acquire and process this specific word category, which is positioned between concrete and abstract words. In particular, the influence of valence on emotion word processing during childhood has not been sufficiently investigated. Previous research points to an advantage of positive words over negative and neutral words in word processing. While previous studies found valence effects to be influenced by factors such as arousal, frequency, concreteness, and task, it is still unclear if and how valence effects are also modified by age. The present study compares the performance of children aged from 5 to 12 years and adults in two experimental tasks: lexical decision (word or pseudoword) and emotional categorization (positive or negative). Stimuli consisted of 48 German emotion terms (24 positive and 24 negative) matched for arousal, concreteness, age of acquisition, word class, word length, morphological complexity, frequency, and neighborhood density. Results from both tasks reveal two developmental trends: First, with increasing age children responded faster and more correctly, suggesting that emotion vocabulary gradually becomes more stable and differentiated during middle childhood. Second, the influence of valence varied with age: younger children (5- and 6-year-olds) showed significantly higher performance levels for positive emotion terms compared to negative emotion terms, whereas older children and adults did not. This age-related valence effect in emotion word processing will be discussed with respect to linguistic and methodological aspects. PMID:28798706
Behavioural and physiological measures indicate subtle variations in the emotional valence of young pigs.

PubMed

Leliveld, Lisette M C; Düpjan, Sandra; Tuchscherer, Armin; Puppe, Birger

2016-04-01

In the study of animal emotions, emotional valence has been found to be difficult to measure. Many studies of farm animals' emotions have therefore focussed on the identification of indicators of strong, mainly negative, emotions. However, subtle variations in emotional valence, such as those caused by rather moderate differences in husbandry conditions, may also affect animals' mood and welfare when such variations occur consistently. In this study, we investigated whether repeated moderate aversive or rewarding events could lead to measurable differences in emotional valence in young, weaned pigs. We conditioned 105 female pigs in a test arena to either a repeated startling procedure (sudden noises or appearances of objects) or a repeated rewarding procedure (applesauce, toy and straw) over 11 sessions. Control pigs were also regularly exposed to the same test arena but without conditioning. Before and after conditioning, we measured heart rate and its variability as well as the behavioural reactions of the subjects in the test arena, with a special focus on detailed acoustic analyses of their vocalisations. The behavioural and heart rate measures were analysed as changes compared to the baseline values before conditioning. A limited number of the putative indicators of emotional valence were affected by the conditioning. We found that the negatively conditioned pigs showed changes that were significantly different from those in control pigs, namely a decrease in locomotion and an increase in standing. The positively conditioned pigs, however, showed a stronger increase in heart rate and a smaller decrease in SDNN (a heart rate variability parameter indicating changes in autonomic regulation) compared to the controls. Compared to the negatively conditioned pigs, the positively conditioned pigs produced fewer vocalisations overall as well as fewer low-frequency grunts but more high-frequency grunts. The low-frequency grunts of the negatively conditioned pigs also showed lower frequency parameters (bandwidth, maximum frequency, 25% and 50% quartiles) compared to those of the positively conditioned pigs. In any of the statistically significant results, the conditioning accounted for 1.5-11.9% of variability in the outcome variable. Hence, we conclude that repeated moderate aversive and rewarding events have weak but measurable effects on some aspects of behaviour and physiology in young pigs, possibly indicating changes in emotional valence, which could ultimately affect their welfare. The combination of ethophysiological indicators, i.e., the concurrent examination of heart rate measures, behavioural responses and especially vocalisation patterns, as used in the current study, might be a useful way of examining subtle effects on emotional valence in further studies. Copyright © 2016 Elsevier Inc. All rights reserved.
Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path.

PubMed

Varandas, A J C

2011-05-28

The minimum energy path for isomerization of HO(3) has been explored in detail using accurate high-level ab initio methods and techniques for extrapolation to the complete basis set limit. In agreement with other reports, the best estimates from both valence-only and all-electron single-reference methods here utilized predict the minimum of the cis-HO(3) isomer to be deeper than the trans-HO(3) one. They also show that the energy varies by less than 1 kcal mol(-1) or so over the full isomerization path. A similar result is found from valence-only multireference configuration interaction calculations with the size-extensive Davidson correction and a correlation consistent triple-zeta basis, which predict the energy difference between the two isomers to be of only Δ = -0.1 kcal mol(-1). However, single-point multireference calculations carried out at the optimum triple-zeta geometry with basis sets of the correlation consistent family but cardinal numbers up to X = 6 lead upon a dual-level extrapolation to the complete basis set limit of Δ = (0.12 ± 0.05) kcal mol(-1). In turn, extrapolations with the all-electron single-reference coupled-cluster method including the perturbative triples correction yield values of Δ = -0.19 and -0.03 kcal mol(-1) when done from triple-quadruple and quadruple-quintuple zeta pairs with two basis sets of increasing quality, namely cc-cpVXZ and aug-cc-pVXZ. Yet, if added a value of 0.25 kcal mol(-1) that accounts for the effect of triple and perturbative quadruple excitations with the VTZ basis set, one obtains a coupled cluster estimate of Δ = (0.14 ± 0.08) kcal mol(-1). It is then shown for the first time from systematic ab initio calculations that the trans-HO(3) isomer is more stable than the cis one, in agreement with the available experimental evidence. Inclusion of the best reported zero-point energy difference (0.382 kcal mol(-1)) from multireference configuration interaction calculations enhances further the relative stability to ΔE(ZPE) = (0.51 ± 0.08) kcal mol(-1). A scheme is also suggested to model the full-dimensional isomerization potential-energy surface using a quadratic expansion that is parametrically represented by a Fourier analysis in the torsion angle. The method illustrated at the raw and complete basis-set limit coupled-cluster levels can provide a valuable tool for a future analysis of the available (incomplete thus far) experimental rovibrational data. This journal is © the Owner Societies 2011
High-frequency electroencephalographic activity in left temporal area is associated with pleasant emotion induced by video clips.

PubMed

Kortelainen, Jukka; Väyrynen, Eero; Seppänen, Tapio

2015-01-01

Recent findings suggest that specific neural correlates for the key elements of basic emotions do exist and can be identified by neuroimaging techniques. In this paper, electroencephalogram (EEG) is used to explore the markers for video-induced emotions. The problem is approached from a classifier perspective: the features that perform best in classifying person's valence and arousal while watching video clips with audiovisual emotional content are searched from a large feature set constructed from the EEG spectral powers of single channels as well as power differences between specific channel pairs. The feature selection is carried out using a sequential forward floating search method and is done separately for the classification of valence and arousal, both derived from the emotional keyword that the subject had chosen after seeing the clips. The proposed classifier-based approach reveals a clear association between the increased high-frequency (15-32 Hz) activity in the left temporal area and the clips described as "pleasant" in the valence and "medium arousal" in the arousal scale. These clips represent the emotional keywords amusement and joy/happiness. The finding suggests the occurrence of a specific neural activation during video-induced pleasant emotion and the possibility to detect this from the left temporal area using EEG.
Characteristics of social anxiety from virtual interpersonal interactions in patients with schizophrenia.

PubMed

Park, Il Ho; Kim, Jae-Jin; Ku, Jeonghun; Jang, Hee Jeong; Park, Sung-Hyouk; Kim, Chan-Hyung; Kim, In Young; Kim, Sun I

2009-01-01

Dysfunctional emotional processing affects social functioning in patients with schizophrenia. However, the relationship between emotional perception and response in social interaction has not been elucidated. Twenty-seven patients with schizophrenia and 27 normal controls performed a virtual reality social encounter task in which they introduced themselves to avatars expressing happy, neutral, or angry emotions while verbal response duration and onset time were measured and perception of emotional valence and arousal, and state anxiety were rated afterwards. Self-reported trait-affective scale scores and the Positive and Negative Syndrome Scale (PANSS) ratings were also obtained. Patient group significantly underestimated the valence and arousal of angry emotions expressed by an avatar. While valence and arousal ratings of happy avatars were comparable between groups, patient group reported significantly higher state anxiety in response to happy avatars. State anxiety ratings significantly decreased from encounters with neutral to happy avatars in normal controls while no significant decrease was observed in the patient group. The Social Anhedonia Scale and PANSS negative symptom subscale scores (blunted affect, emotional withdrawal, and passive/ apathetic social withdrawal items) were significantly correlated with state anxiety ratings of the encounters with happy avatars. These results suggest that patients with schizophrenia have interference with the experience of pleasure in social interactions which may be associated with negative symptoms.
Valence of emotions and moral decision-making: increased pleasantness to pleasant images and decreased unpleasantness to unpleasant images are associated with utilitarian choices in healthy adults

PubMed Central

Carmona-Perera, Martina; Martí-García, Celia; Pérez-García, Miguel; Verdejo-García, Antonio

2013-01-01

Moral decision-making is a key asset for humans’ integration in social contexts, and the way we decide about moral issues seems to be strongly influenced by emotions. For example, individuals with deficits in emotional processing tend to deliver more utilitarian choices (accepting an emotionally aversive action in favor of communitarian well-being). However, little is known about the association between emotional experience and moral-related patterns of choice. We investigated whether subjective reactivity to emotional stimuli, in terms of valence, arousal, and dominance, is associated with moral decision-making in 95 healthy adults. They answered to a set of moral and non-moral dilemmas and assessed emotional experience in valence, arousal and dominance dimensions in response to neutral, pleasant, unpleasant non-moral, and unpleasant moral pictures. Results showed significant correlations between less unpleasantness to negative stimuli, more pleasantness to positive stimuli and higher proportion of utilitarian choices. We also found a positive association between higher arousal ratings to negative moral laden pictures and more utilitarian choices. Low dominance was associated with greater perceived difficulty over moral judgment. These behavioral results are in fitting with the proposed role of emotional experience in moral choice. PMID:24133433
Valence of emotions and moral decision-making: increased pleasantness to pleasant images and decreased unpleasantness to unpleasant images are associated with utilitarian choices in healthy adults.

PubMed

Carmona-Perera, Martina; Martí-García, Celia; Pérez-García, Miguel; Verdejo-García, Antonio

2013-01-01

Moral decision-making is a key asset for humans' integration in social contexts, and the way we decide about moral issues seems to be strongly influenced by emotions. For example, individuals with deficits in emotional processing tend to deliver more utilitarian choices (accepting an emotionally aversive action in favor of communitarian well-being). However, little is known about the association between emotional experience and moral-related patterns of choice. We investigated whether subjective reactivity to emotional stimuli, in terms of valence, arousal, and dominance, is associated with moral decision-making in 95 healthy adults. They answered to a set of moral and non-moral dilemmas and assessed emotional experience in valence, arousal and dominance dimensions in response to neutral, pleasant, unpleasant non-moral, and unpleasant moral pictures. Results showed significant correlations between less unpleasantness to negative stimuli, more pleasantness to positive stimuli and higher proportion of utilitarian choices. We also found a positive association between higher arousal ratings to negative moral laden pictures and more utilitarian choices. Low dominance was associated with greater perceived difficulty over moral judgment. These behavioral results are in fitting with the proposed role of emotional experience in moral choice.
Valency and density matter: Deciphering impacts of immunogen structures on immune responses against a tumor associated carbohydrate antigen using synthetic glycopolymers.

PubMed

Qin, Qian; Yin, Zhaojun; Wu, Xuanjun; Haas, Karen M; Huang, Xuefei

2016-09-01

For successful carbohydrate based anti-cancer vaccines, it is critical that B cells are activated to secret antibodies targeting the tumor associated carbohydrate antigens (TACAs). Despite the availability of many TACA based constructs, systematic understanding of the effects of structural features on anti-glycan antibody responses is lacking. In this study, a series of defined synthetic glyco-polymers bearing a representative TACA, i.e., the Thomsen-nouveau (Tn) antigen, have been prepared to probe the induction of early B cell activation and antibody production via a T cell independent mechanism. Valency and density of the antigen in the polymers turned out to be critical. An average of greater than 6 Tn per chain was needed to induce antibody production. Glycopolymers with 40 antigens per chain and backbone molecular weight of 450 kDa gave the strongest stimulation to B cells in vitro, which correlated well with its in vivo activity. Deviations from the desired valency and density led to decreased antibody production or even antigen specific B cell non-responsiveness. These findings provide important insights on how to modulate anti-TACA immune responses facilitating the development of TACA based anti-cancer vaccines using glycopolymers. Copyright © 2016 Elsevier Ltd. All rights reserved.
The semantics of emotion in false memory.

PubMed

Brainerd, C J; Bookbinder, S H

2018-03-26

The emotional valence of target information has been a centerpiece of recent false memory research, but in most experiments, it has been confounded with emotional arousal. We sought to clarify the results of such research by identifying a shared mathematical relation between valence and arousal ratings in commonly administered normed materials. That relation was then used to (a) decide whether arousal as well as valence influences false memory when they are confounded and to (b) determine whether semantic properties that are known to affect false memory covary with valence and arousal ratings. In Study 1, we identified a quadratic relation between valence and arousal ratings of words and pictures that has 2 key properties: Arousal increases more rapidly as function of negative valence than positive valence, and hence, a given level of negative valence is more arousing than the same level of positive valence. This quadratic function predicts that if arousal as well as valence affects false memory when they are confounded, false memory data must have certain fine-grained properties. In Study 2, those properties were absent from norming data for the Cornell-Cortland Emotional Word Lists, indicating that valence but not arousal affects false memory in those norms. In Study 3, we tested fuzzy-trace theory's explanation of that pattern: that valence ratings are positively related to semantic properties that are known to increase false memory, but arousal ratings are not. (PsycINFO Database Record (c) 2018 APA, all rights reserved).
Study of average valence and valence electron distribution of several oxides using X-ray photoelectron spectra

NASA Astrophysics Data System (ADS)

Ding, L. L.; Wu, L. Q.; Ge, X. S.; Du, Y. N.; Qian, J. J.; Tang, G. D.; Zhong, W.

2018-06-01

X-ray photoelectron spectra of the O 1s electrons of MnFe2O4, ZnFe2O4, ZnO, and CaO were used to estimate the average valence, ValO, of the oxygen anions in these samples. The absolute values of ValO for these samples were found to be distinctly lower than the traditional value of 2.0, suggesting that the total average valences of the cations are also lower than the conventionally accepted values owing to valence balance in the compounds. In addition, we analyzed the valence band spectra of the samples and investigated the distribution characteristics of the valence electrons.
Pressure dependence of Ce valence in CeRhIn 5

DOE PAGES

Brubaker, Z. E.; Stillwell, R. L.; Chow, P.; ...

2017-12-14

We have studied the Ce valence as a function of pressure in CeRhIn5 at 300 K and at 22 K using x-ray absorption spectroscopy in partial fluorescent yield mode. At room temperature, we found no detectable change in Ce valence greater than 0.01 up to a pressure of 5.5 GPa. At 22 K, the valence remains robust against pressure below 6 GPa, in contrast to the predicted valence crossover at P = 2.35 GPa. In conclusion, this work yields an upper limit for the change in Ce-valence and suggests that the critical valence fluctuation scenario, in its current form, ismore » unlikely.« less
Accurate virial coefficients of gaseous krypton from state-of-the-art ab initio potential and polarizability of the krypton dimer

NASA Astrophysics Data System (ADS)

Song, Bo; Waldrop, Jonathan M.; Wang, Xiaopo; Patkowski, Konrad

2018-01-01

We have developed a new krypton-krypton interaction-induced isotropic dipole polarizability curve based on high-level ab initio methods. The determination was carried out using the coupled-cluster singles and doubles plus perturbative triples method with very large basis sets up to augmented correlation-consistent sextuple zeta as well as the corrections for core-core and core-valence correlation and relativistic effects. The analytical function of polarizability and our recently constructed reference interatomic potential [J. M. Waldrop et al., J. Chem. Phys. 142, 204307 (2015)] were used to predict the thermophysical and electromagnetic properties of krypton gas. The second pressure, acoustic, and dielectric virial coefficients were computed for the temperature range of 116 K-5000 K using classical statistical mechanics supplemented with high-order quantum corrections. The virial coefficients calculated were compared with the generally less precise available experimental data as well as with values computed from other potentials in the literature {in particular, the recent highly accurate potential of Jäger et al. [J. Chem. Phys. 144, 114304 (2016)]}. The detailed examination in this work suggests that the present theoretical prediction can be applied as reference values in disciplines involving thermophysical and electromagnetic properties of krypton gas.
Comparison of affective responses during and after low volume high-intensity interval exercise, continuous moderate- and continuous high-intensity exercise in active, untrained, healthy males.

PubMed

Niven, Ailsa; Thow, Jacqueline; Holroyd, Jack; Turner, Anthony P; Phillips, Shaun M

2018-09-01

This study compared affective responses to low volume high-intensity interval exercise (HIIE), moderate-intensity continuous exercise (MICE) and high-intensity continuous exercise (HICE). Twelve untrained males ([Formula: see text] 48.2 ± 6.7 ml·kg -1 ·min -1 ) completed MICE (30 min cycle at 85% of ventilatory threshold (VT)), HICE (cycle at 105% of VT matched with MICE for total work), and HIIE (10 x 6 s cycle sprints with 60 s recovery). Affective valence and perceived activation were measured before exercise, post warm-up, every 20% of exercise time, and 1, 5, 10, and 15 min post-exercise. Affective valence during exercise declined by 1.75 ± 2.42, 1.17 ± 1.99, and 0.42 ± 1.38 units in HICE, HIIE, and MICE, respectively, but was not statistically influenced by trial (P = 0.35), time (P = 0.06), or interaction effect (P = 0.08). Affective valence during HICE and HIIE was consistently less positive than MICE. Affective valence post-exercise was not statistically influenced by trial (P = 0.10) and at 5 min post-exercise exceeded end-exercise values (P = 0.048). Circumplex profiles showed no negative affect in any trial. Affective responses to low volume HIIE are similar to HICE but remain positive and rebound rapidly, suggesting it may be a potential alternative exercise prescription.
Neural responses to ambiguity involve domain-general and domain-specific emotion processing systems.

PubMed

Neta, Maital; Kelley, William M; Whalen, Paul J

2013-04-01

Extant research has examined the process of decision making under uncertainty, specifically in situations of ambiguity. However, much of this work has been conducted in the context of semantic and low-level visual processing. An open question is whether ambiguity in social signals (e.g., emotional facial expressions) is processed similarly or whether a unique set of processors come on-line to resolve ambiguity in a social context. Our work has examined ambiguity using surprised facial expressions, as they have predicted both positive and negative outcomes in the past. Specifically, whereas some people tended to interpret surprise as negatively valenced, others tended toward a more positive interpretation. Here, we examined neural responses to social ambiguity using faces (surprise) and nonface emotional scenes (International Affective Picture System). Moreover, we examined whether these effects are specific to ambiguity resolution (i.e., judgments about the ambiguity) or whether similar effects would be demonstrated for incidental judgments (e.g., nonvalence judgments about ambiguously valenced stimuli). We found that a distinct task control (i.e., cingulo-opercular) network was more active when resolving ambiguity. We also found that activity in the ventral amygdala was greater to faces and scenes that were rated explicitly along the dimension of valence, consistent with findings that the ventral amygdala tracks valence. Taken together, there is a complex neural architecture that supports decision making in the presence of ambiguity: (a) a core set of cortical structures engaged for explicit ambiguity processing across stimulus boundaries and (b) other dedicated circuits for biologically relevant learning situations involving faces.
Fermionology in the Kondo-Heisenberg model: the case of CeCoIn5

NASA Astrophysics Data System (ADS)

Zhong, Yin; Zhang, Lan; Lu, Han-Tao; Luo, Hong-Gang

2015-09-01

The Fermi surface of heavy electron systems plays a fundamental role in understanding their variety of puzzling phenomena, for example, quantum criticality, strange metal behavior, unconventional superconductivity and even enigmatic phases with yet unknown order parameters. The spectroscopy measurement of the typical heavy fermion superconductor CeCoIn5 has demonstrated multi-Fermi surface structure, which has not been studied in detail theoretically in a model system like the Kondo-Heisenberg model. In this work, we take a step toward such a theoretical model by revisiting the Kondo-Heisenberg model. It is found that the usual self-consistent calculation cannot reproduce the fermionology of the experimental observation of the system due to the sign binding between the hopping of the conduction electrons and the mean-field valence-bond order. To overcome such inconsistency, the mean-field valence-bond order is considered as a free/fitting parameter to correlate them with real-life experiments as performed in recent experiments [M.P. Allan, F. Massee, D.K. Morr, J. Van Dyke, A.W. Rost, A.P. Mackenzie, C. Petrovic, J.C. Davis, Nat. Phys. 9, 468 (2013); J. Van Dyke, F. Massee, M.P. Allan, J.C. Davis, C. Petrovic, D.K. Morr, Proc. Natl. Acad. Sci. 111, 11663 (2014)], which also explicitly reflects the intrinsic dispersion of local electrons observed in experimental measurements. Given the fermionology, the calculated effective mass enhancement, entropy, superfluid density and Knight shift are all in qualitative agreement with the experimental results of CeCoIn5, which confirms our assumption. Our result supports a d_{x^2 - y^2 }-wave pairing structure in the heavy fermion material CeCoIn5.
The Neural Basis of Decision-Making and Reward Processing in Adults with Euthymic Bipolar Disorder or Attention-Deficit/Hyperactivity Disorder (ADHD)

PubMed Central

Ibanez, Agustin; Cetkovich, Marcelo; Petroni, Agustin; Urquina, Hugo; Baez, Sandra; Gonzalez-Gadea, Maria Luz; Kamienkowski, Juan Esteban; Torralva, Teresa; Torrente, Fernando; Strejilevich, Sergio; Teitelbaum, Julia; Hurtado, Esteban; Guex, Raphael; Melloni, Margherita; Lischinsky, Alicia; Sigman, Mariano; Manes, Facundo

2012-01-01

Background Attention-deficit/hyperactivity disorder (ADHD) and bipolar disorder (BD) share DSM-IV criteria in adults and cause problems in decision-making. Nevertheless, no previous report has assessed a decision-making task that includes the examination of the neural correlates of reward and gambling in adults with ADHD and those with BD. Methodology/Principal Findings We used the Iowa gambling task (IGT), a task of rational decision-making under risk (RDMUR) and a rapid-decision gambling task (RDGT) which elicits behavioral measures as well as event-related potentials (ERPs: fERN and P3) in connection to the motivational impact of events. We did not observe between-group differences for decision-making under risk or ambiguity (RDMUR and IGT); however, there were significant differences for the ERP-assessed RDGT. Compared to controls, the ADHD group showed a pattern of impaired learning by feedback (fERN) and insensitivity to reward magnitude (P3). This ERP pattern (fERN and P3) was associated with impulsivity, hyperactivity, executive function and working memory. Compared to controls, the BD group showed fERN- and P3-enhanced responses to reward magnitude regardless of valence. This ERP pattern (fERN and P3) was associated with mood and inhibitory control. Consistent with the ERP findings, an analysis of source location revealed reduced responses of the cingulate cortex to the valence and magnitude of rewards in patients with ADHD and BD. Conclusions/Significance Our data suggest that neurophysiological (ERPs) paradigms such as the RDGT are well suited to assess subclinical decision-making processes in patients with ADHD and BD as well as for linking the cingulate cortex with action monitoring systems. PMID:22624011
Viewing Olfactory Affective Responses Through the Sniff Prism: Effect of Perceptual Dimensions and Age on Olfactomotor Responses to Odors

PubMed Central

Ferdenzi, Camille; Fournel, Arnaud; Thévenet, Marc; Coppin, Géraldine; Bensafi, Moustafa

2015-01-01

Sniffing, which is the active sampling of olfactory information through the nasal cavity, is part of the olfactory percept. It is influenced by stimulus properties, affects how an odor is perceived, and is sufficient (without an odor being present) to activate the olfactory cortex. However, many aspects of the affective correlates of sniffing behavior remain unclear, in particular the modulation of volume and duration as a function of odor hedonics. The present study used a wide range of odorants with contrasted hedonic valence to test: (1) which psychophysical function best describes the relationship between sniffing characteristics and odor hedonics (e.g., linear, or polynomial); (2) whether sniffing characteristics are sensitive to more subtle variations in pleasantness than simple pleasant-unpleasant contrast; (3) how sensitive sniffing is to other perceptual dimensions of odors such as odor familiarity or edibility; and (4) whether the sniffing/hedonic valence relationship is valid in other populations than young adults, such as the elderly. Four experiments were conducted, using 16–48 odorants each, and recruiting a total of 102 participants, including a group of elderly people. Results of the four experiments were very consistent in showing that sniffing was sensitive to subtle variations in unpleasantness but not to subtle variations in pleasantness, and that, the more unpleasant the odor, the more limited the spontaneous sampling of olfactory information through the nasal cavity (smaller volume, shorter duration). This also applied, although to a lesser extent, to elderly participants. Relationships between sniffing and other perceptual dimensions (familiarity, edibility) were less clear. It was concluded that sniffing behavior might be involved in adaptive responses protecting the subject from possibly harmful substances. PMID:26635683
The neural basis of decision-making and reward processing in adults with euthymic bipolar disorder or attention-deficit/hyperactivity disorder (ADHD).

PubMed

Ibanez, Agustin; Cetkovich, Marcelo; Petroni, Agustin; Urquina, Hugo; Baez, Sandra; Gonzalez-Gadea, Maria Luz; Kamienkowski, Juan Esteban; Torralva, Teresa; Torrente, Fernando; Strejilevich, Sergio; Teitelbaum, Julia; Hurtado, Esteban; Guex, Raphael; Melloni, Margherita; Lischinsky, Alicia; Sigman, Mariano; Manes, Facundo

2012-01-01

Attention-deficit/hyperactivity disorder (ADHD) and bipolar disorder (BD) share DSM-IV criteria in adults and cause problems in decision-making. Nevertheless, no previous report has assessed a decision-making task that includes the examination of the neural correlates of reward and gambling in adults with ADHD and those with BD. We used the Iowa gambling task (IGT), a task of rational decision-making under risk (RDMUR) and a rapid-decision gambling task (RDGT) which elicits behavioral measures as well as event-related potentials (ERPs: fERN and P3) in connection to the motivational impact of events. We did not observe between-group differences for decision-making under risk or ambiguity (RDMUR and IGT); however, there were significant differences for the ERP-assessed RDGT. Compared to controls, the ADHD group showed a pattern of impaired learning by feedback (fERN) and insensitivity to reward magnitude (P3). This ERP pattern (fERN and P3) was associated with impulsivity, hyperactivity, executive function and working memory. Compared to controls, the BD group showed fERN- and P3-enhanced responses to reward magnitude regardless of valence. This ERP pattern (fERN and P3) was associated with mood and inhibitory control. Consistent with the ERP findings, an analysis of source location revealed reduced responses of the cingulate cortex to the valence and magnitude of rewards in patients with ADHD and BD. Our data suggest that neurophysiological (ERPs) paradigms such as the RDGT are well suited to assess subclinical decision-making processes in patients with ADHD and BD as well as for linking the cingulate cortex with action monitoring systems.
Autobiographical memory and well-being in aging: The central role of semantic self-images.

PubMed

Rathbone, Clare J; Holmes, Emily A; Murphy, Susannah E; Ellis, Judi A

2015-05-01

Higher levels of well-being are associated with longer life expectancies and better physical health. Previous studies suggest that processes involving the self and autobiographical memory are related to well-being, yet these relationships are poorly understood. The present study tested 32 older and 32 younger adults using scales measuring well-being and the affective valence of two types of autobiographical memory: episodic autobiographical memories and semantic self-images. Results showed that valence of semantic self-images, but not episodic autobiographical memories, was highly correlated with well-being, particularly in older adults. In contrast, well-being in older adults was unrelated to performance across a range of standardised memory tasks. These results highlight the role of semantic self-images in well-being, and have implications for the development of therapeutic interventions for well-being in aging. Copyright © 2015 The Authors. Published by Elsevier Inc. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rynkun, P., E-mail: pavel.rynkun@gmail.com; Jönsson, P.; Gaigalas, G.

Based on relativistic wavefunctions from multiconfiguration Dirac–Hartree–Fock and configuration interaction calculations, E1, M1, E2, and M2 transition rates, weighted oscillator strengths, and lifetimes are evaluated for the states of the (1s{sup 2})2s{sup 2}2p{sup 3},2s2p{sup 4}, and 2p{sup 5} configurations in all nitrogen-like ions between F III and Kr XXX. The wavefunction expansions include valence, core–valence, and core–core correlation effects through single–double multireference expansions to increasing sets of active orbitals. The computed energies agree very well with experimental values, with differences of only 300–600 cm{sup −1} for the majority of the levels and ions in the sequence. Computed transitions rates aremore » in close agreement with available data from MCHF-BP calculations by Tachiev and Froese Fischer [G.I. Tachiev, C. Froese Fischer, A and A 385 (2002) 716].« less
Nuclear structure properties of the double-charge-exchange transition amplitudes

NASA Astrophysics Data System (ADS)

Auerbach, N.; Zheng, D. C.

1992-03-01

Nuclear structure aspects of the double-charge-exchange (DCX) reaction on nuclei are studied. Using a variety of DCX-type two-body transition operators, we explore the influence of two-body correlations among valence nucleons on the DCX transition amplitudes to the isobaric analog state and to other nonanalog J π=0+ states. In particular, the question of the spin dependence and of the range of the DCX transition operators is explored and the behavior of the transition amplitudes as a function of the valence nucleon number is studied. It is shown that the two-amplitude DCX formula derived by Auerbach, Gibbs, and Piasetzky for a single j n configuration holds also in some cases when configuration mixing is strong. DCX-type transitions from the Ca and Ni isotopes to the Ti and Zn isotopes and from 56Fe to 56Ni are the subject of this study.
Emotional content modulates response inhibition and perceptual processing.

PubMed

Yang, Suyong; Luo, Wenbo; Zhu, Xiangru; Broster, Lucas S; Chen, Taolin; Li, Jinzhen; Luo, Yuejia

2014-11-01

In this study, event-related potentials were used to investigate the effect of emotion on response inhibition. Participants performed an emotional go/no-go task that required responses to human faces associated with a "go" valence (i.e., emotional, neutral) and response inhibition to human faces associated with a "no-go" valence. Emotional content impaired response inhibition, as evidenced by decreased response accuracy and N2 amplitudes in no-go trials. More importantly, emotional expressions elicited larger N170 amplitudes than neutral expressions, and this effect was larger in no-go than in go trials, indicating that the perceptual processing of emotional expression had priority in inhibitory trials. In no-go trials, correlation analysis showed that increased N170 amplitudes were associated with decreased N2 amplitudes. Taken together, our findings suggest that emotional content impairs response inhibition due to the prioritization of emotional content processing. Copyright © 2014 Society for Psychophysiological Research.
RECENT XPS STUDIES OF THE EFFECT OF PROCESSING ON NB SRF SURFACES

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hui Tian; Binping Xiao; Michael Kelley

XPS studies have consistently shown that Nb surfaces for SRF chiefly comprise of a few nm of Nb2O5 on top of Nb metal, with minor amounts of Nb sub-oxides. Nb samples after BCP/EP treatment with post-baking at the various conditions have been examined by using synchrotron based XPS. Despite the confounding influence of surface roughness, certain outcomes are clear. Lower-valence Nb species are always and only associated with the metal/oxide interface, but evidence for an explicit layer structure or discrete phases is lacking. Post-baking without air exposure shows decreased oxide layer thickness and increased contribution from lower valence species, butmore » spectra obtained after subsequent air exposure cannot be distinguished from those obtained prior to baking, though the SRF performance improvement remains.« less
Kicking the (barking) dog effect: the moderating role of target attributes on triggered displaced aggression.

PubMed

Pedersen, William C; Bushman, Brad J; Vasquez, Eduardo A; Miller, Norman

2008-10-01

Sometimes aggression is displaced onto a target who is not totally innocent but emits a mildly irritating behavior called a triggering event. In three experiments, the authors examine stable personal attributes of targets that can impact such triggered displaced aggression (TDA). Lower levels of TDA were directed to targets whose attitudes were similar as compared to dissimilar to those of the actor (Experiment 1) and to targets who were ingroup as compared to out-group members (Experiment 2). Conceptually replicating the findings of Experiments 1 and 2, the manipulated valence of the target (viz., liked, neutral, and disliked) functioned in a similar manner, with positive valence serving a buffering function against a triggering action that followed an initial provocation (Experiment 3). The results from all three experiments are consistent with cognitive neoassociationist theory.
Adolescents' responses to the gender valence of cigarette advertising imagery: the role of affect and the self-concept.

PubMed

Shadel, William G; Niaura, Raymond; Abrams, David B

2004-12-01

The studies presented in this manuscript evaluated the role that affect and the self-concept play in adolescent never smokers' reactions to the gender valence of cigarette advertising imagery. Study 1 (n=29; 59% female) revealed that adolescent females have more positive affective reactions to female-valenced cigarette advertising imagery compared to male-valenced cigarette advertising imagery. Study 2 (n=101; 56% female) revealed that adolescent females viewed female-valenced cigarette advertising imagery as more relevant to their self-concepts compared to male-valenced cigarette advertising imagery. Across both studies, male adolescents did not respond differently as a function of the gender valence of cigarette advertising imagery. Thus, female-valenced cigarette advertising imagery may have specific effects on never smoking female adolescents by enhancing positive affect and suggesting that women who smoke hold the same characteristics as do the young women themselves.
European Scientific Notes. Volume 34, Number 3,

DTIC Science & Technology

1980-03-31

Communications and Information Theory Dr. M.A. Greenfield Radiological Science 4 Medical Physics CDR J.A. Holt Undersea Systems Dr. R.S. Hughes Laser...Titanium: Correlations of Structural, presentation of simple theory , with Mbssbauer and Electronic Spectral Data." justifications.for classifying mixed...environs. helpful to listeners with little back- The second week was led off by ground in the theory of mixed-valence Brown, discussing "Synthetic
Event-related brain potentials to emotional images and gonadal steroid hormone levels in patients with schizophrenia and paired controls

PubMed Central

Champagne, Julie; Mendrek, Adrianna; Germain, Martine; Hot, Pascal; Lavoie, Marc E.

2014-01-01

Prominent disturbances in the experience, expression, and emotion recognition in patients with schizophrenia have been relatively well documented over the last few years. Furthermore, sex differences in behavior and brain activity, associated with the processing of various emotions, have been reported in the general population and in schizophrenia patients. Others proposed that sex differences should be rather attributed to testosterone, which may play a role in the etiology of schizophrenia. Also, it had been suggested that estradiol may play a protective role in schizophrenia. Surprisingly, few studies investigating this pathology have focused on both brain substrates and gonadal steroid hormone levels, in emotional processing. In the present study, we investigated electrocortical responses related to emotional valence and arousal as well as gonadal steroid hormone levels in patients with schizophrenia. Event-Related Potentials (ERP) were recorded during exposition to emotional pictures in 18 patients with schizophrenia and in 24 control participants paired on intelligence, manual dominance and socioeconomic status. Given their previous sensitivity to emotional and attention processes, the P200, N200 and the P300 were selected for analysis. More precisely, emotional valence generally affects early components (N200), which reflect early process of selective attention, whereas emotional arousal and valence both influences the P300 component, which is related to memory context updating, and stimulus categorization. Results showed that, in the control group, the amplitude of the N200 was significantly more lateralized over the right hemisphere, while there was no such lateralization in patients with schizophrenia. In patients with schizophrenia, significantly smaller anterior P300 amplitude was observed to the unpleasant, compared to the pleasant. That anterior P300 reduction was also correlated with negative symptoms. The N200 and P300 amplitudes were positively correlated with the estradiol level in all conditions, revealing that the N200 and the P300 were reduced, when estradiol level was higher. Conversely, only the P300 amplitude showed positive correlation with the testosterone level. PMID:24966840
Event-related brain potentials to emotional images and gonadal steroid hormone levels in patients with schizophrenia and paired controls.

PubMed

Champagne, Julie; Mendrek, Adrianna; Germain, Martine; Hot, Pascal; Lavoie, Marc E

2014-01-01

Prominent disturbances in the experience, expression, and emotion recognition in patients with schizophrenia have been relatively well documented over the last few years. Furthermore, sex differences in behavior and brain activity, associated with the processing of various emotions, have been reported in the general population and in schizophrenia patients. Others proposed that sex differences should be rather attributed to testosterone, which may play a role in the etiology of schizophrenia. Also, it had been suggested that estradiol may play a protective role in schizophrenia. Surprisingly, few studies investigating this pathology have focused on both brain substrates and gonadal steroid hormone levels, in emotional processing. In the present study, we investigated electrocortical responses related to emotional valence and arousal as well as gonadal steroid hormone levels in patients with schizophrenia. Event-Related Potentials (ERP) were recorded during exposition to emotional pictures in 18 patients with schizophrenia and in 24 control participants paired on intelligence, manual dominance and socioeconomic status. Given their previous sensitivity to emotional and attention processes, the P200, N200 and the P300 were selected for analysis. More precisely, emotional valence generally affects early components (N200), which reflect early process of selective attention, whereas emotional arousal and valence both influences the P300 component, which is related to memory context updating, and stimulus categorization. Results showed that, in the control group, the amplitude of the N200 was significantly more lateralized over the right hemisphere, while there was no such lateralization in patients with schizophrenia. In patients with schizophrenia, significantly smaller anterior P300 amplitude was observed to the unpleasant, compared to the pleasant. That anterior P300 reduction was also correlated with negative symptoms. The N200 and P300 amplitudes were positively correlated with the estradiol level in all conditions, revealing that the N200 and the P300 were reduced, when estradiol level was higher. Conversely, only the P300 amplitude showed positive correlation with the testosterone level.
Stigma models: Testing hypotheses of how images of Nevada are acquired and values are attached to them

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jenkins-Smith, H.C.

1994-12-01

This report analyzes data from surveys on the effects that images associated with nuclear power and waste (i.e., nuclear images) have on people`s preference to vacation in Nevada. The analysis was stimulated by a model of imagery and stigma which assumes that information about a potentially hazardous facility generates signals that elicit negative images about the place in which it is located. Individuals give these images negative values (valences) that lessen their desire to vacation, relocate, or retire in that place. The model has been used to argue that the proposed Yucca Mountain high-level nuclear waste repository could elicit imagesmore » of nuclear waste that would stigmatize Nevada and thus impose substantial economic losses there. This report proposes a revised model that assumes that the acquisition and valuation of images depend on individuals` ideological and cultural predispositions and that the ways in which new images will affect their preferences and behavior partly depend on these predispositions. The report tests these hypotheses: (1) individuals with distinct cultural and ideological predispositions have different propensities for acquiring nuclear images, (2) these people attach different valences to these images, (3) the variations in these valences are important, and (4) the valences of the different categories of images within an individual`s image sets for a place correlate very well. The analysis largely confirms these hypotheses, indicating that the stigma model should be revised to (1) consider the relevant ideological and cultural predispositions of the people who will potentially acquire and attach value to the image, (2) specify the kinds of images that previously attracted people to the host state, and (3) consider interactions between the old and potential new images of the place. 37 refs., 18 figs., 17 tabs.« less
Affective and inflammatory responses among orchestra musicians in performance situation.

PubMed

Pilger, Alexander; Haslacher, Helmuth; Ponocny-Seliger, Elisabeth; Perkmann, Thomas; Böhm, Karl; Budinsky, Alexandra; Girard, Angelika; Klien, Katharina; Jordakieva, Galateja; Pezawas, Lukas; Wagner, Oswald; Godnic-Cvar, Jasminka; Winker, Robert

2014-03-01

A number of studies have shown that mental challenge under controlled experimental conditions is associated with elevations in inflammatory markers such as interleukin-6 (IL-6) and C-reactive protein (CRP). However, relatively little work has been done on the effects of 'naturalistic' stressors on acute changes in inflammatory markers. The present study examined whether perceived arousal, valence and dominance in musicians are associated with pro-inflammatory and oxidative responses to a concert situation. Blood and salivary samples obtained from 48 members of a symphony orchestra on the day of rehearsal (i.e., control situation) and on the following day of premiere concert (i.e., test situation) were used to determine changes in salivary cortisol, pro-inflammatory markers (plasma myeloperoxidase, serum CRP, plasma IL-6), oxidative stress markers (paraoxonase1 activity and malondialdehyde), and homocysteine, a risk factor for vascular disease. Results of regression analyses showed a significant trend to increased myeloperoxidase (MPO) response in individuals with low valence score. Both affective states, valence and arousal, were identified as significant predictors of cortisol response during concert. In addition, control levels of plasma malondialdehyde were positively correlated with differences in IL-6 levels between premiere and rehearsal (r=.38, p=.012), pointing to higher oxidative stress in individuals with pronounced IL-6 response. Our results indicate that stress of public performance leads to increased concentrations of plasma MPO (20%), IL-6 (27%) and salivary cortisol (44%) in musicians. The decreasing effect of pleasantness on the MPO response was highly pronounced in non-smokers (r=-.60, p<.001), suggesting a significant role of emotional valence in stress-induced secretion of MPO. Additional studies are needed to assess the generalizability of these findings to other 'naturalistic' stress situations. Copyright © 2013 Elsevier Inc. All rights reserved.
Structure and Charge Hopping Dynamics in Green Rust

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wander, Matthew C; Rosso, Kevin M; Schoonen, Martin A

Green rust is a family of mixed-valent iron phases formed by a number of abiotic and biotic processes under alkaline suboxic conditions. Due to its high Fe 2+ content, green rust is a potentially important phase for pollution remediation by serving as a powerful electron donor for reductive transformation. However, mechanisms of oxidation of this material are poorly understood. An essential component of the green rust structure is a mixed-valent brucite-like Fe(OH) 2 sheet comprised of a two dimensional network of edge-sharing iron octahedra. Room temperature Mössbauer spectra show a characteristic signature for intermediate valence on the iron atoms inmore » this sheet, indicative of a Fe 2+-Fe 3+ valence interchange reaction faster than approximately 10 7 s -1. Using Fe(OH) 2 as structural analogue for reduced green rust, we performed Hartree-Fock calculations on periodic slab models and cluster representations to determine the structure and hopping mobility of Fe 3+ hole polarons in this material, providing a first principles assessment of the Fe 2+-Fe 3+ valence interchange reaction rate. The calculations show that among three possible symmetry unique iron-to-iron hops within a sheet, a hop to next-nearest neighbors at an intermediate distance of 5.6 Å is the fastest. The predicted rate is on the order of 10 12 s -1 consistent the Mössbauer-based constraint. All other possibilities, including hopping across interlayer spaces, are predicted to be slower than 10 7 s -1. Collectively, the findings suggest the possibility of hole self-diffusion along sheets as a mechanism for regeneration of lattice Fe 2+ sites, consistent with previous experimental observations of edge-inward progressive oxidation of green rust.« less
Mixed valency and site-preference chemistry for cerium and its compounds: A predictive density-functional theory study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alam, Aftab; Johnson, Duane D.

Cerium and its technologically relevant compounds are examples of anomalous mixed valency, originating from two competing oxidation states—itinerant Ce4+ and localized Ce3+. Under applied stress, anomalous transitions are observed but not well understood. Here we treat mixed valency as an “alloy” problem involving two valences with competing and numerous site-occupancy configurations. We use density-functional theory with Hubbard U (i.e., DFT+U) to evaluate the effective valence and predict properties, including controlling the valence by pseudoternary alloying. For Ce and its compounds, such as (Ce,La)2(Fe,Co)14B permanent magnets, we find a stable mixed-valent α state near the spectroscopic value of νs=3.53. Ce valencymore » in compounds depends on its steric volume and local chemistry. For La doping, Ce valency shifts towards γ-like Ce3+, as expected from steric volume; for Co doping, valency depends on local Ce-site chemistry and steric volume. Our approach captures the key origins of anomalous valency and site-preference chemistry in complex compounds.« less
Taste violations in the scalar correlator in mixed action simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aubin, C.; /Columbia U. /William-Mary Coll.; Laiho, Jack

2007-10-01

We study the behavior of the isovector scalar correlator, which is particularly sensitive to lattice artifacts, using domain-wall valence quarks on a staggered sea (generated by the MILC collaboration). We analyze this according to the prediction from chiral perturbation theory determined by Prelovsek, which indicates that the leading unitarity violations come from taste breaking effects. We show that our data behaves in the way predicted by Prelovsek, thus verifying that the largest contribution to the violations of unitarity which arise at finite lattice spacing can be described by the mixed-action chiral perturbation theory.
Sequential two-photon double ionization of noble gases by circularly polarized XUV radiation

NASA Astrophysics Data System (ADS)

Gryzlova, E. V.; Grum-Grzhimailo, A. N.; Kuzmina, E. I.; Strakhova, S. I.

2014-10-01

Photoelectron angular distributions (PADs) and angular correlations between two emitted electrons in sequential two-photon double ionization (2PDI) of atoms by circularly polarized radiation are studied theoretically. In particular, the sequential 2PDI of the valence n{{p}6} shell in noble gas atoms (neon, argon, krypton) is analyzed, accounting for the first-order corrections to the dipole approximation. Due to different selection rules in ionization transitions, the circular polarization of photons causes some new features of the cross sections, PADs and angular correlation functions in comparison with the case of linearly polarized photons.
Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Xuefei; Zhang, Wenjing; Tang, Mingsheng

2015-05-12

Coupled-cluster (CC) methods have been extensively used as the high-level approach in quantum electronic structure theory to predict various properties of molecules when experimental results are unavailable. It is often assumed that CC methods, if they include at least up to connected-triple-excitation quasiperturbative corrections to a full treatment of single and double excitations (in particular, CCSD(T)), and a very large basis set, are more accurate than Kohn–Sham (KS) density functional theory (DFT). In the present work, we tested and compared the performance of standard CC and KS methods on bond energy calculations of 20 3d transition metal-containing diatomic molecules againstmore » the most reliable experimental data available, as collected in a database called 3dMLBE20. It is found that, although the CCSD(T) and higher levels CC methods have mean unsigned deviations from experiment that are smaller than most exchange-correlation functionals for metal–ligand bond energies of transition metals, the improvement is less than one standard deviation of the mean unsigned deviation. Furthermore, on average, almost half of the 42 exchange-correlation functionals that we tested are closer to experiment than CCSD(T) with the same extended basis set for the same molecule. The results show that, when both relativistic and core–valence correlation effects are considered, even the very high-level (expensive) CC method with single, double, triple, and perturbative quadruple cluster operators, namely, CCSDT(2)Q, averaged over 20 bond energies, gives a mean unsigned deviation (MUD(20) = 4.7 kcal/mol when one correlates only valence, 3p, and 3s electrons of transition metals and only valence electrons of ligands, or 4.6 kcal/mol when one correlates all core electrons except for 1s shells of transition metals, S, and Cl); and that is similar to some good xc functionals (e.g., B97-1 (MUD(20) = 4.5 kcal/mol) and PW6B95 (MUD(20) = 4.9 kcal/mol)) when the same basis set is used. We found that, for both coupled cluster calculations and KS calculations, the T1 diagnostics correlate the errors better than either the M diagnostics or the B1 DFT-based diagnostics. The potential use of practical standard CC methods as a benchmark theory is further confounded by the finding that CC and DFT methods usually have different signs of the error. We conclude that the available experimental data do not provide a justification for using conventional single-reference CC theory calculations to validate or test xc functionals for systems involving 3d transition metals.« less
Neural and Genetic Correlates of the Social Sharing of Happiness

PubMed Central

Matsunaga, Masahiro; Kawamichi, Hiroaki; Umemura, Tomohiro; Hori, Reiko; Shibata, Eiji; Kobayashi, Fumio; Suzuki, Kohta; Ishii, Keiko; Ohtsubo, Yohsuke; Noguchi, Yasuki; Ochi, Misaki; Yamasue, Hidenori; Ohira, Hideki

2017-01-01

Happiness is regarded as one of the most fundamental human goals. Given recent reports that positive feelings are contagious (e.g., the presence of a happy person enhances others' happiness) because of the human ability to empathize (i.e., sharing emotions), empathic ability may be a key factor in increasing one's own subjective level of happiness. Based on previous studies indicating that a single nucleotide polymorphism in the serotonin 2A receptor gene [HTR2A rs6311 guanine (G) vs. adenine (A)] is associated with sensitivity to emotional stimuli and several mental disorders such as depression, we predicted that the polymorphism might be associated with the effect of sharing happiness. To elucidate the neural and genetic correlates of the effect of sharing happiness, we first performed functional magnetic resonance imaging (fMRI) during a “happy feelings” evocation task (emotional event imagination task), during which we manipulated the valence of the imagined event (positive, neutral, or negative), as well as the presence of a friend experiencing a positive-valence event (presence or absence). We recruited young adult women for this fMRI study because empathic ability may be higher in women than in men. Participants felt happier (p < 0.01) and the mentalizing/theory-of-mind network, which spans the medial prefrontal cortex, temporoparietal junction, temporal poles, and precuneus, was significantly more active (p < 0.05) in the presence condition than in the absence condition regardless of event valence. Moreover, participants with the GG (p < 0.01) and AG (p < 0.05) genotypes of HTR2A experienced happier feelings as well as greater activation of a part of the mentalizing/theory-of-mind network (p < 0.05) during empathy for happiness (neutral/presence condition) than those with the AA genotype. In a follow-up study with a vignette-based questionnaire conducted in a relatively large sample, male and female participants were presented with the same imagined events wherein their valence and the presence of a friend were manipulated. Results showed genetic differences in happiness-related empathy regardless of sex (p < 0.05). Findings suggest that HTR2A polymorphisms are associated with the effect of sharing happiness by modulating the activity of the mentalizing/theory-of-mind network. PMID:29311795
Neural and Genetic Correlates of the Social Sharing of Happiness.

PubMed

Matsunaga, Masahiro; Kawamichi, Hiroaki; Umemura, Tomohiro; Hori, Reiko; Shibata, Eiji; Kobayashi, Fumio; Suzuki, Kohta; Ishii, Keiko; Ohtsubo, Yohsuke; Noguchi, Yasuki; Ochi, Misaki; Yamasue, Hidenori; Ohira, Hideki

2017-01-01

Happiness is regarded as one of the most fundamental human goals. Given recent reports that positive feelings are contagious (e.g., the presence of a happy person enhances others' happiness) because of the human ability to empathize (i.e., sharing emotions), empathic ability may be a key factor in increasing one's own subjective level of happiness. Based on previous studies indicating that a single nucleotide polymorphism in the serotonin 2A receptor gene [ HTR2A rs6311 guanine (G) vs. adenine (A)] is associated with sensitivity to emotional stimuli and several mental disorders such as depression, we predicted that the polymorphism might be associated with the effect of sharing happiness. To elucidate the neural and genetic correlates of the effect of sharing happiness, we first performed functional magnetic resonance imaging (fMRI) during a "happy feelings" evocation task (emotional event imagination task), during which we manipulated the valence of the imagined event (positive, neutral, or negative), as well as the presence of a friend experiencing a positive-valence event (presence or absence). We recruited young adult women for this fMRI study because empathic ability may be higher in women than in men. Participants felt happier ( p < 0.01) and the mentalizing/theory-of-mind network, which spans the medial prefrontal cortex, temporoparietal junction, temporal poles, and precuneus, was significantly more active ( p < 0.05) in the presence condition than in the absence condition regardless of event valence. Moreover, participants with the GG ( p < 0.01) and AG ( p < 0.05) genotypes of HTR2A experienced happier feelings as well as greater activation of a part of the mentalizing/theory-of-mind network ( p < 0.05) during empathy for happiness (neutral/presence condition) than those with the AA genotype. In a follow-up study with a vignette-based questionnaire conducted in a relatively large sample, male and female participants were presented with the same imagined events wherein their valence and the presence of a friend were manipulated. Results showed genetic differences in happiness-related empathy regardless of sex ( p < 0.05). Findings suggest that HTR2A polymorphisms are associated with the effect of sharing happiness by modulating the activity of the mentalizing/theory-of-mind network.
PRECIPITATION METHOD OF SEPARATING PLUTONIUM FROM CONTAMINATING ELEMENTS

DOEpatents

Duffield, R.B.

1959-02-24

S>A method is described for separating plutonium, in a valence state of less than five, from an aqueous solution in which it is dissolved. The niethod consists in adding potassium and sulfate ions to such a solution while maintaining the solution at a pH of less than 7.1, and isolating the precipitate of potassium plutonium sulfate thus formed.
Children's Use of Moral Behavior in Selective Trust: Discrimination versus Learning

ERIC Educational Resources Information Center

Doebel, Sabine; Koenig, Melissa A.

2013-01-01

Does valence play a role in children's sensitivity to and use of moral information in the service of selective learning? In the present experiment, we explored this question by presenting 3- to 5-year-old children with informants who behaved in ways consistent or inconsistent with sociomoral norms, such as helping a peer retrieve a toy or…

Affective picture processing and motivational relevance: arousal and valence effects on ERPs in an oddball task.

PubMed

Briggs, Kate E; Martin, Frances H

2009-06-01

There are two dominant theories of affective picture processing; one that attention is more deeply engaged by motivationally relevant stimuli (i.e., stimuli that activate both the appetitive and aversive systems), and two that attention is more deeply engaged by aversive stimuli described as the negativity bias. In order to identify the theory that can best account for affective picture processing, event-related potentials (ERPs) were recorded from 34 participants during a modified oddball paradigm in which levels of stimulus valence, arousal, and motivational relevance were systematically varied. Results were partially consistent with motivated attention models of emotional perception, as P3b amplitude was enhanced in response to highly arousing and motivationally relevant sexual and unpleasant stimuli compared to respective low arousing and less motivationally relevant stimuli. However P3b amplitudes were significantly larger in response to the highly arousing sexual stimuli compared to all other affective stimuli, which is not consistent with either dominant theory. The current study therefore highlights the need for a revised model of affective picture processing and provides a platform for further research investigating the independent effects of sexual arousal on cognitive processing.
On pleasure and thrill: the interplay between arousal and valence during visual word recognition.

PubMed

Recio, Guillermo; Conrad, Markus; Hansen, Laura B; Jacobs, Arthur M

2014-07-01

We investigated the interplay between arousal and valence in the early processing of affective words. Event-related potentials (ERPs) were recorded while participants read words organized in an orthogonal design with the factors valence (positive, negative, neutral) and arousal (low, medium, high) in a lexical decision task. We observed faster reaction times for words of positive valence and for those of high arousal. Data from ERPs showed increased early posterior negativity (EPN) suggesting improved visual processing of these conditions. Valence effects appeared for medium and low arousal and were absent for high arousal. Arousal effects were obtained for neutral and negative words but were absent for positive words. These results suggest independent contributions of arousal and valence at early attentional stages of processing. Arousal effects preceded valence effects in the ERP data suggesting that arousal serves as an early alert system preparing a subsequent evaluation in terms of valence. Copyright © 2014 Elsevier Inc. All rights reserved.
Motivation but not valence modulates neuroticism-dependent cingulate cortex and insula activity.

PubMed

Deng, Yaling; Li, Shijia; Zhou, Renlai; Walter, Martin

2018-04-01

Neuroticism has been found to specifically modulate amygdala activations during differential processing of valence and motivation while other brain networks yet are unexplored for associated effects. The main purpose of this study was to investigate whether neural mechanisms processing valence or motivation are prone to neuroticism in the salience network (SN), a network that is anchored in the anterior cingulate cortex (ACC) and the anterior insula. This study used functional magnetic resonance imaging (fMRI) and an approach/avoid emotional pictures task to investigate brain activations modulated by pictures' valence or motivational status between high and low neurotic individuals. We found that neuroticism-dependent SN and the parahippocampal-fusiform area activations were modulated by motivation but not valence. Valence in contrast interacted with neuroticism in the lateral orbitofrontal cortex. We suggested that neuroticism modulated valence and motivation processing, however, under the influence of the two distinct networks. Neuroticism modulated the motivation through the SN while it modulated the valence through the orbitofrontal networks. © 2018 Wiley Periodicals, Inc.
How do you say 'hello'? Personality impressions from brief novel voices.

PubMed

McAleer, Phil; Todorov, Alexander; Belin, Pascal

2014-01-01

On hearing a novel voice, listeners readily form personality impressions of that speaker. Accurate or not, these impressions are known to affect subsequent interactions; yet the underlying psychological and acoustical bases remain poorly understood. Furthermore, hitherto studies have focussed on extended speech as opposed to analysing the instantaneous impressions we obtain from first experience. In this paper, through a mass online rating experiment, 320 participants rated 64 sub-second vocal utterances of the word 'hello' on one of 10 personality traits. We show that: (1) personality judgements of brief utterances from unfamiliar speakers are consistent across listeners; (2) a two-dimensional 'social voice space' with axes mapping Valence (Trust, Likeability) and Dominance, each driven by differing combinations of vocal acoustics, adequately summarises ratings in both male and female voices; and (3) a positive combination of Valence and Dominance results in increased perceived male vocal Attractiveness, whereas perceived female vocal Attractiveness is largely controlled by increasing Valence. Results are discussed in relation to the rapid evaluation of personality and, in turn, the intent of others, as being driven by survival mechanisms via approach or avoidance behaviours. These findings provide empirical bases for predicting personality impressions from acoustical analyses of short utterances and for generating desired personality impressions in artificial voices.
Universality class of non-Fermi-liquid behavior in mixed-valence systems

NASA Astrophysics Data System (ADS)

Zhang, Guang-Ming; Su, Zhao-Bin; Yu, Lu

1996-01-01

A generalized Anderson single-impurity model with off-site Coulomb interactions is derived from the extended three-band Hubbard model, originally proposed to describe the physics of the copper oxides. Using the Abelian bosonization technique and canonical transformations, an effective Hamiltonian is derived in the strong-coupling limit, which is essentially analogous to the Toulouse limit of the ordinary Kondo problem. In this limit, the effective Hamiltonian can be exactly solved, with a mixed-valence quantum critical point separating two different Fermi-liquid phases, i.e., the Kondo phase and the empty orbital phase. In the mixed-valence quantum critical regime, the local moment is only partially quenched and x-ray edge singularities are generated. Around the quantum critical point, a type of non-Fermi-liquid behavior is predicted with an extra specific heat Cimp~T1/4 and a singular spin susceptibility χimp~T-3/4. At the same time, the effective Hamiltonian under single occupancy is transformed into a resonant-level model, from which the correct Kondo physical properties (specific heat, spin susceptibility, and an enhanced Wilson ratio) are easily rederived. Finally, a brief discussion is given to relate these theoretical results to observations in UPdxCu5-x (x=1,1.5) alloys, which show single-impurity critical behavior consistent with our predictions.
Positive Affect and Cognitive Restoration: Investigating the Role of Valence and Arousal

PubMed Central

2016-01-01

Positive moods are thought to restore self-control resources following depletion. However, it is not well understood whether this effect is due to affective valence (pleasantness), arousal (activation), or a combination of both. Across four studies, we set out to investigate the role of positive moods on cognitive and behavioral measures of self-regulation in an ego-depletion paradigm. In studies 1 and 2, we independently manipulated affective valence and arousal and assessed self-regulation with a Stroop task. Results did not suggest a restorative effect of either on cognitive resources. In study 3, we employed both behavioral (the ‘handgrip task’) and cognitive (Stroop) assessments of self-regulation. Again, no significant effect of mood was observed on the Stroop task. Additionally, participants did not persist significantly longer on the handgrip task following a positive mood induction. Finally, in study 4, high vs. low states of arousal were manipulated and self-regulation was assessed via pre- and post-manipulation Stroop performance. In study 4, Stroop performance improved slightly more across time points for those in the high arousal condition than for those in the low arousal condition. Therefore, across four studies, we failed to find a consistent pattern of results suggesting that positive moods restore cognitive resources. PMID:26784026
The impact of positive, negative and neutral stimuli in a virtual reality cognitive-motor rehabilitation task: a pilot study with stroke patients.

PubMed

Cameirão, Mónica S; Faria, Ana Lúcia; Paulino, Teresa; Alves, Júlio; Bermúdez I Badia, Sergi

2016-08-09

Virtual Reality (VR) based methods for stroke rehabilitation have mainly focused on motor rehabilitation, but there is increasing interest in integrating motor and cognitive training to increase similarity to real-world settings. Unfortunately, more research is needed for the definition of which type of content should be used in the design of these tools. One possibility is the use of emotional stimuli, which are known to enhance attentional processes. According to the Socioemotional Selectivity Theory, as people age, the emotional salience arises for positive and neutral, but not for negative stimuli. For this study we developed a cognitive-motor VR task involving attention and short-term memory, and we investigated the impact of using emotional images of varying valence. The task consisted of finding a target image, shown for only two seconds, among fourteen neutral distractors, and selecting it through arm movements. After performing the VR task, a recall task took place and the patients had to identify the target images among a valence-matched number of distractors. Ten stroke patients participated in a within-subjects experiment with three conditions based on the valence of the images: positive, negative and neutral. Eye movements were recorded during VR task performance with an eye tracking system. Our results show decreased attention for negative stimuli in the VR task performance when compared to neutral stimuli. The recall task shows significantly more wrongly identified images (false memories) for negative stimuli than for neutral. Regression and correlation analyses with the Montreal Cognitive Assessment and the Geriatric Depression Scale revealed differential effects of cognitive function and depressive symptomatology in the encoding and recall of positive, negative and neutral images. Further, eye movement data shows reduced search patterns for wrongly selected stimuli containing emotional content. The results of this study suggest that it is feasible to use emotional content in a VR based cognitive-motor task for attention and memory training after stroke. Stroke survivors showed less attention towards negative information, exhibiting reduced visual search patterns and more false memories. We have also shown that the use of emotional stimuli in a VR task can provide additional information regarding patient's mood and cognitive status.
Context-Inappropriate Anger, Emotion Knowledge Deficits, and Negative Social Experiences in Preschool

PubMed Central

Locke, Robin L.; Miller, Alison L.; Seifer, Ronald; Heinze, Justin E.

2015-01-01

This study examined contextually-inappropriate (CI) anger in relation to emotion recognition and situation knowledge, negative social experiences, and externalizing behavior among low-income 4-year-olds attending Head Start (n=134). Approximately one-quarter of children (23%) showed anger when presented with positive/neutral slides and videos (valence-incongruent CI anger), whereas 2/5 of children (40%) showed anger when presented with negative slides and videos (valence-congruent CI anger). Valence-incongruent CI anger was associated with lower emotion situation knowledge (for boys only), more self-reported peer rejection and loneliness, and greater negative nominations by teachers and peers. Both valence-incongruent and (for boys only) valence-congruent CI anger were positively associated with externalizing behavior. Overall, valence-incongruent CI anger was more strongly associated with negative child outcomes than valence-congruent CI anger. PMID:26376288
The bidirectional congruency effect of brightness-valence metaphoric association in the Stroop-like and priming paradigms.

PubMed

Huang, Yanli; Tse, Chi-Shing; Xie, Jiushu

2017-11-04

The conceptual metaphor theory (Lakoff & Johnson, 1980, 1999) postulates a unidirectional metaphoric association between abstract and concrete concepts: sensorimotor experience activated by concrete concepts facilitates the processing of abstract concepts, but not the other way around. However, this unidirectional view has been challenged by studies that reported a bidirectional metaphoric association. In three experiments, we tested the directionality of the brightness-valence metaphoric association, using Stroop-like paradigm, priming paradigm, and Stroop-like paradigm with a go/no-go manipulation. Both mean and vincentile analyses of reaction time data were performed. We showed that the directionality of brightness-valence metaphoric congruency effect could be modulated by the activation level of the brightness/valence information. Both brightness-to-valence and valence-to-brightness metaphoric congruency effects occurred in the priming paradigm, which could be attributed to the presentation of prime that pre-activated the brightness or valence information. However, in the Stroop-like paradigm the metaphoric congruency effect was only observed in the brightness-to-valence direction, but not in the valence-to-brightness direction. When the go/no-go manipulation was used to boost the activation of word meaning in the Stroop-like paradigm, the valence-to-brightness metaphoric congruency effect was observed. Vincentile analyses further revealed that valence-to-brightness metaphoric congruency effect approached significance in the Stroop-like paradigm when participants' reaction times were slower (at around 490ms). The implications of the current findings on the conceptual metaphor theory and embodied cognition are discussed. Copyright © 2017 Elsevier B.V. All rights reserved.
UNO DMRG CASCI calculations of effective exchange integrals for m-phenylene-bis-methylene spin clusters

NASA Astrophysics Data System (ADS)

Kawakami, Takashi; Sano, Shinsuke; Saito, Toru; Sharma, Sandeep; Shoji, Mitsuo; Yamada, Satoru; Takano, Yu; Yamanaka, Shusuke; Okumura, Mitsutaka; Nakajima, Takahito; Yamaguchi, Kizashi

2017-09-01

Theoretical examinations of the ferromagnetic coupling in the m-phenylene-bis-methylene molecule and its oligomer were carried out. These systems are good candidates for exchange-coupled systems to investigate strong electronic correlations. We studied effective exchange integrals (J), which indicated magnetic coupling between interacting spins in these species. First, theoretical calculations based on a broken-symmetry single-reference procedure, i.e. the UHF, UMP2, UMP4, UCCSD(T) and UB3LYP methods, were carried out with a GAUSSIAN program code under an SR wave function. From these results, the J value by the UHF method was largely positive because of the strong ferromagnetic spin polarisation effect. The J value by the UCCSD(T) and UB3LYP methods improved an overestimation problem by correcting the dynamical electronic correlation. Next, magnetic coupling among these spins was studied using the CAS-based method of the symmetry-adapted multireference methods procedure. Thus, the UNO DMRG CASCI (UNO, unrestricted natural orbital; DMRG, density matrix renormalised group; CASCI, complete active space configuration interaction) method was mainly employed with a combination of ORCA and BLOCK program codes. DMRG CASCI calculations in valence electron counting, which included all orbitals to full valence CI, provided the most reliable result, and support the UB3LYP method for extended systems.
Effects of emotion and reward motivation on neural correlates of episodic memory encoding: a PET study.

PubMed

Shigemune, Yayoi; Abe, Nobuhito; Suzuki, Maki; Ueno, Aya; Mori, Etsuro; Tashiro, Manabu; Itoh, Masatoshi; Fujii, Toshikatsu

2010-05-01

It is known that emotion and reward motivation promote long-term memory formation. It remains unclear, however, how and where emotion and reward are integrated during episodic memory encoding. In the present study, subjects were engaged in intentional encoding of photographs under four different conditions that were made by combining two factors (emotional valence, negative or neutral; and monetary reward value, high or low for subsequent successful recognition) during H2 15O positron emission tomography (PET) scanning. As for recognition performance, we found significant main effects of emotional valence (negative>neutral) and reward value (high value>low value), without an interaction between the two factors. Imaging data showed that the left amygdala was activated during the encoding conditions of negative pictures relative to neutral pictures, and the left orbitofrontal cortex was activated during the encoding conditions of high reward pictures relative to low reward pictures. In addition, conjunction analysis of these two main effects detected right hippocampal activation. Although we could not find correlations between recognition performance and activity of these three regions, we speculate that the right hippocampus may integrate the effects of emotion (processed in the amygdala) and monetary reward (processed in the orbitofrontal cortex) on episodic memory encoding. 2010 Elsevier Ireland Ltd and the Japan Neuroscience Society. All rights reserved.
Memory flexibility training for autobiographical memory as an intervention for maintaining social and mental well-being in older adults.

PubMed

Leahy, Fiona; Ridout, Nathan; Holland, Carol

2018-05-07

Autobiographical memory specificity (AMS) reduces with increasing age and is associated with depression, social problem-solving and functional limitations. However, ability to switch between general and specific, as well as between positive and negative retrieval, may be more important for the strategic use of autobiographical information in everyday life. Ability to switch between retrieval modes is likely to rely on aspects of executive function. We propose that age-related deficits in cognitive flexibility impair AMS, but the "positivity effect" protects positively valenced memories from impaired specificity. A training programme to improve the ability to flexibly retrieve different types of memories in depressed adults (MemFlex) was examined in non-depressed older adults to determine effects on AMS, valence and the executive functions underlying cognitive flexibility. Thirty-nine participants aged 70+ (MemFlex, n = 20; control, n = 19) took part. AMS and the inhibition aspect of executive function improved in both groups, suggesting these abilities are amenable to change, although not differentially affected by this type of training. Lower baseline inhibition scores correlated with increased negative, but not positive AMS, suggesting that positive AMS is an automatic process in older adults. Changes in AMS correlated with changes in social problem-solving, emphasising the usefulness of AMs in a social environment.
Subgenual Cingulum Microstructure Supports Control of Emotional Conflict.

PubMed

Keedwell, Paul A; Doidge, Amie N; Meyer, Marcel; Lawrence, Natalia; Lawrence, Andrew D; Jones, Derek K

2016-06-01

Major depressive disorder (MDD) is associated with specific difficulties in attentional disengagement from negatively valenced material. Diffusion MRI studies have demonstrated altered white matter microstructure in the subgenual cingulum bundle (CB) in individuals with MDD, though the functional significance of these alterations has not been examined formally. This study explored whether individual differences in selective attention to negatively valenced stimuli are related to interindividual differences in subgenual CB microstructure. Forty-six individuals (21 with remitted MDD, 25 never depressed) completed an emotional Stroop task, using happy and angry distractor faces overlaid by pleasant or unpleasant target words and a control gender-based Stroop task. CBs were reconstructed in 38 individuals using diffusion-weighted imaging and tractography, and mean fractional anisotropy (FA) computed for the subgenual, retrosplenial, and parahippocampal subdivisions. No significant correlations were found between FA and performance in the control gender-based Stroop task in any CB region. However, the degree of interference produced by angry face distractors on time to identify pleasant words (emotional conflict) correlated selectively with FA in the subgenual CB (r = -0.53; P = 0.01). Higher FA was associated with reduced interference, irrespective of a diagnosis of MDD, suggesting that subgenual CB microstructure is functionally relevant for regulating attentional bias toward negative interpersonal stimuli. © The Author 2016. Published by Oxford University Press.
Optical population of iodine molecule ion-pair states via MI2 vdW complexes, M = I2, Xe, of valence states correlating with the third, I(2 P 1/2) + I(2 P 1/2), dissociation limit

NASA Astrophysics Data System (ADS)

Lukashov, S. S.; Poretsky, S. A.; Pravilov, A. M.; Khadikova, E. I.; Shevchenko, E. V.

2010-10-01

The first results of measurements and analysis of excitation spectra of the λlum = 3250 Å luminescence corresponding to I2( D0{/u +} → X0{/g +}) transition as well as luminescence at λlum = 3400 Å, where I2( D'2 g → A'2 u and/or β1 g → A1 u ) transitions occur, observed after three-step, λ1 + λ f + λ1, λ1 = 5321-5508.2 Å, λ f = 10644.0 Å, laser excitation of pure iodine vapour and I2 + Xe mixtures at room temperature via MI2 vdW complexes, M = I2, Xe, of the I2(0{/g +}, 1 u ( bb)) valence states correlating with the third, I(2 P 1/2) + I(2 P 1/2) (I2( bb)), dissociation limit are presented. Luminescence spectra in the λlum = 2200-3500 Å spectral range are also analyzed. Strong luminescence from the I2(D) and, probably, I2(D' and β) states is observed. We discuss three alternative mechanisms of optical population of the IP state. In our opinion, the mechanism including the MI2 complexes is the most probable.
Optical population of iodine molecule ion-pair states via valence states correlating with the third, I(2 P 1/2) + I(2 P 1/2), dissociation limit and their MI2 vdW complexes, M = I2, Xe

NASA Astrophysics Data System (ADS)

Lukashov, S. S.; Poretsky, S. A.; Pravilov, A. M.; Khadikova, E. I.; Shevchenko, E. V.

2010-10-01

The first results of measurements and analysis of excitation spectra of the I2( D0{/u +} → X0{/g +}) and I2( D0{/u +} → X0{/g +} and/or β1 g → A1 u ) luminescence, observed after three-step, λ1 + λ f + λ1, λ1 = 5508-5530 Å, λ f = 10644.0 Å, laser excitation of pure iodine vapour and I2 + Xe mixtures at room temperature via bound parts of the I2(0{/g +}, 1 u ( bb)) valence states correlating with the third, I(2 P 1/2) + I(2 P 1/2), dissociation limit and their MI2 vdW complexes, M = I2, Xe, are presented. Luminescence spectra in the λlum = 2200-5000 Å spectral range are also analyzed. Strong luminescence from the I2( D, γ, D', and/or β) states is observed, though the two latter may be populated in optical transitions in a free iodine molecule if hyperfine coupling of the I2(0{/g +} and 1 u ( bb)) state rovibronic levels occurs. We discuss possible mechanisms of optical population of the IP state.
Subgenual Cingulum Microstructure Supports Control of Emotional Conflict

PubMed Central

Keedwell, Paul A.; Doidge, Amie N.; Meyer, Marcel; Lawrence, Natalia; Lawrence, Andrew D.; Jones, Derek K.

2016-01-01

Major depressive disorder (MDD) is associated with specific difficulties in attentional disengagement from negatively valenced material. Diffusion MRI studies have demonstrated altered white matter microstructure in the subgenual cingulum bundle (CB) in individuals with MDD, though the functional significance of these alterations has not been examined formally. This study explored whether individual differences in selective attention to negatively valenced stimuli are related to interindividual differences in subgenual CB microstructure. Forty-six individuals (21 with remitted MDD, 25 never depressed) completed an emotional Stroop task, using happy and angry distractor faces overlaid by pleasant or unpleasant target words and a control gender-based Stroop task. CBs were reconstructed in 38 individuals using diffusion-weighted imaging and tractography, and mean fractional anisotropy (FA) computed for the subgenual, retrosplenial, and parahippocampal subdivisions. No significant correlations were found between FA and performance in the control gender-based Stroop task in any CB region. However, the degree of interference produced by angry face distractors on time to identify pleasant words (emotional conflict) correlated selectively with FA in the subgenual CB (r = −0.53; P = 0.01). Higher FA was associated with reduced interference, irrespective of a diagnosis of MDD, suggesting that subgenual CB microstructure is functionally relevant for regulating attentional bias toward negative interpersonal stimuli. PMID:27048427
Work Valence as a Predictor of Academic Achievement in the Family Context

ERIC Educational Resources Information Center

Porfeli, Erik; Ferrari, Lea; Nota, Laura

2013-01-01

This study asserts a theoretical model of academic and work socialization within the family setting. The presumed associations between parents' work valences, children's work valences and valence perceptions, and children's academic interest and achievement are tested. The results suggest that children's perceptions of parents mediate the…
XANES and Mg isotopic analyses of spinels in Ca-Al-rich inclusions: Evidence for formation under oxidizing conditions

NASA Astrophysics Data System (ADS)

Paque, J. M.; Sutton, S. R.; Simon, S. B.; Beckett, J. R.; Burnett, D. S.; Grossman, L.; Yurimoto, H.; Itoh, S.; Connolly, H. C.

2013-10-01

Ti valence measurements in MgAl2O4 spinel from calcium-aluminum-rich inclusions (CAIs) by X-ray absorption near-edge structure (XANES) spectroscopy show that many spinels have predominantly tetravalent Ti, regardless of host phases. The average spinel in Allende type B1 inclusion TS34 has 87% Ti+4. Most spinels in fluffy type A (FTA) inclusions also have high Ti valence. In contrast, the rims of some spinels in TS34 and spinel grain cores in two Vigarano type B inclusions have larger amounts of trivalent titanium. Spinels from TS34 have approximately equal amounts of divalent and trivalent vanadium. Based on experiments conducted on CAI-like compositions over a range of redox conditions, both clinopyroxene and spinel should be Ti+3-rich if they equilibrated with CAI liquids under near-solar oxygen fugacities. In igneous inclusions, the seeming paradox of high-valence spinels coexisting with low-valence clinopyroxene can be explained either by transient oxidizing conditions accompanying low-pressure evaporation or by equilibration of spinel with relict Ti+4-rich phases (e.g., perovskite) prior to or during melting. Ion probe analyses of large spinel grains in TS34 show that they are enriched in heavy Mg, with an average Δ25Mg of 4.25 ± 0.028‰, consistent with formation of the spinel from an evaporating liquid. Δ25Mg shows small, but significant, variation, both within individual spinels and between spinel and adjacent melilite hosts. The Δ25Mg data are most simply explained by the low-pressure evaporation model, but this model has difficulty explaining the high Ti+4 concentrations in spinel.
Electronic properties and bonding in Zr Hx thin films investigated by valence-band x-ray photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Magnuson, Martin; Schmidt, Susann; Hultman, Lars; Högberg, Hans

2017-11-01

The electronic structure and chemical bonding in reactively magnetron sputtered Zr Hx (x =0.15 , 0.30, 1.16) thin films with oxygen content as low as 0.2 at.% are investigated by 4d valence band, shallow 4p core-level, and 3d core-level x-ray photoelectron spectroscopy. With increasing hydrogen content, we observe significant reduction of the 4d valence states close to the Fermi level as a result of redistribution of intensity toward the H 1s-Zr 4d hybridization region at ˜6 eV below the Fermi level. For low hydrogen content (x =0.15 , 0.30), the films consist of a superposition of hexagonal closest-packed metal (α phase) and understoichiometric δ -Zr Hx (Ca F2 -type structure) phases, while for x =1.16 , the films form single-phase Zr Hx that largely resembles that of stoichiometric δ -Zr H2 phase. We show that the cubic δ -Zr Hx phase is metastable as thin film up to x =1.16 , while for higher H contents the structure is predicted to be tetragonally distorted. For the investigated Zr H1.16 film, we find chemical shifts of 0.68 and 0.51 eV toward higher binding energies for the Zr 4 p3 /2 and 3 d5 /2 peak positions, respectively. Compared to the Zr metal binding energies of 27.26 and 178.87 eV, this signifies a charge transfer from Zr to H atoms. The change in the electronic structure, spectral line shapes, and chemical shifts as a function of hydrogen content is discussed in relation to the charge transfer from Zr to H that affects the conductivity by charge redistribution in the valence band.
The Valence of Self-Generated (Status Updates) and Other-Generated (Wall-Posts) Information Determines Impression Formation on Facebook

PubMed Central

Rosenthal-Stott, Harriet E. S.; Dicks, Rea E.; Fielding, Lois S.

2015-01-01

We examined whether self-generated (status updates) or other-generated (wall-posts) information on Facebook influenced the impression formed of the target individual. Along with examining reliance on particular types of information, we explored the valence (positive/ neutral/ negative) of the information, as reliance on self-generated or other-generated information may depend on whether self-presentation is perceived (i.e., presenting oneself positively / not negatively). Self-presentation may be perceived if the targets have positive/ neutral statuses, while negative statuses would indicate a lack of self-presentation. In line with previous research, participants should rely on other-generated information (wall-posts) to form an impression when participants are viewed to have self-presented (positive / neutral status updates), as this information could be viewed as unreliable. Forty participants rated nine Facebook profiles where statuses and wall-posts portrayed personality traits varying in valence. Each profile consisted of a neutral profile photo, three status updates (all positive, negative, or neutral) and three wall-posts (all positive, negative, or neutral). Materials were established in two pilots. Impression formation was measured as perceived social, task, and physical attractiveness of the target individual. Participants also ranked the profiles for likeability. Supporting our expectations, other-generated information (wall-posts) dominated impression formation for social attractiveness when self-generated information (status updates) was positive/ neutral. Task attractiveness was affected by information valence, regardless of source (self or other). Despite the inclusion of neutral photos, physical attractiveness was affected by self-generated information, with negative statuses lowering physical attractiveness. We suggest that these findings have implications for impression formation beyond the Facebook setting. The 557 traits analyzed in Pilot 1 are available as supporting information (S1 Dataset) and may be useful for other impression formation researchers. PMID:26087032

Valence and agency influence striatal response to feedback in patients with major depressive disorder

PubMed Central

Späti, Jakub; Chumbley, Justin; Doerig, Nadja; Brakowski, Janis; Holtforth, Martin Grosse; Seifritz, Erich; Spinelli, Simona

2015-01-01

Background Reduced sensitivity to positive feedback is common in patients with major depressive disorder (MDD). However, findings regarding negative feedback are ambiguous, with both exaggerated and blunted responses being reported. The ventral striatum (VS) plays a major role in processing valenced feedback, and previous imaging studies have shown that the locus of controls (self agency v. external agency) over the outcome influences VS response to feedback. We investigated whether attributing the outcome to one’s own action or to an external agent influences feedback processing in patients with MDD. We hypothesized that depressed participants would be less sensitive to the feedback attribution reflected by an altered VS response to self-attributed gains and losses. Methods Using functional MRI and a motion prediction task, we investigated the neural responses to self-attributed (SA) and externally attributed (EA) monetary gains and losses in unmedicated patients with MDD and healthy controls. Results We included 21 patients and 25 controls in our study. Consistent with our prediction, healthy controls showed a VS response influenced by feedback valence and attribution, whereas in depressed patients striatal activity was modulated by valence but was insensitive to attribution. This attribution insensitivity led to an altered ventral putamen response for SA – EA losses in patients with MDD compared with healthy controls. Limitations Depressed patients with comorbid anxiety disorder were included. Conclusion These results suggest an altered assignment of motivational salience to SA losses in patients with MDD. Altered striatal response to SA negative events may reinforce the belief of not being in control of negative outcomes contributing to a cycle of learned helplessness. PMID:26107160
Intranasal oxytocin impedes the ability to ignore task-irrelevant facial expressions of sadness in students with depressive symptoms.

PubMed

Ellenbogen, Mark A; Linnen, Anne-Marie; Cardoso, Christopher; Joober, Ridha

2013-03-01

The administration of oxytocin promotes prosocial behavior in humans. The mechanism by which this occurs is unknown, but it likely involves changes in social information processing. In a randomized placebo-controlled study, we examined the influence of intranasal oxytocin and placebo on the interference control component of inhibition (i.e. ability to ignore task-irrelevant information) in 102 participants using a negative affective priming task with sad, angry, and happy faces. In this task, participants are instructed to respond to a facial expression of emotion while simultaneously ignoring another emotional face. On the subsequent trial, the previously-ignored emotional valence may become the emotional valence of the target face. Inhibition is operationalized as the differential delay between responding to a previously-ignored emotional valence and responding to an emotional valence unrelated to the previous one. Although no main effect of drug administration on inhibition was observed, a drug × depressive symptom interaction (β = -0.25; t = -2.6, p < 0.05) predicted the inhibition of sad faces. Relative to placebo, participants with high depression scores who were administered oxytocin were unable to inhibit the processing of sad faces. There was no relationship between drug administration and inhibition among those with low depression scores. These findings are consistent with increasing evidence that oxytocin alters social information processing in ways that have both positive and negative social outcomes. Because elevated depression scores are associated with an increased risk for major depressive disorder, difficulties inhibiting mood-congruent stimuli following oxytocin administration may be associated with risk for depression. Copyright © 2012 Elsevier Ltd. All rights reserved.
Affective valence influences participant's susceptibility to false memories and illusory recollection.

PubMed

Dehon, Hedwige; Larøi, Frank; Van der Linden, Martial

2010-10-01

This study examined the influence of emotional valence on the production of DRM false memories (Roediger & McDermott, 1995). Participants were presented with neutral, positive, or negative DRM lists for a later recognition (Experiment 1) or recall (Experiment 2) test. In both experiments, confidence and recollective experience (i.e., "Remember-Know" judgments; Tulving, 1985) were also assessed. Results consistently showed that, compared with neutral lists, affective lists induced more false recognition and recall of nonpresented critical lures. Moreover, although confidence ratings did not differ between the false remembering from the different kinds of lists, "Remember" responses were more often associated with negative than positive and neutral false remembering of the critical lures. In contrast, positive false remembering of the critical lures was more often associated with "Know" responses. These results are discussed in light of the Paradoxical Negative Emotion (PNE) hypothesis (Porter, Taylor, & ten Bricke, 2008). (PsycINFO Database Record (c) 2010 APA, all rights reserved).
Contextual influences on implicit evaluation: a test of additive versus contrastive effects of evaluative context stimuli in affective priming.

PubMed

Gawronski, Bertram; Deutsch, Roland; Seidel, Oliver

2005-09-01

Drawing on two alternative accounts of the affective priming effect (spreading activation vs. response interference), the present research investigated the underlying processes of how evaluative context stimuli influence implicit evaluations in the affective priming task. Employing two sequentially presented prime stimuli (rather than a single prime), two experiments showed that affective priming effects elicited by a given prime stimulus were more pronounced when this stimulus was preceded by a context prime of the opposite valence than when it was preceded by a context prime of the same valence. This effect consistently emerged for pictures (Experiment 1) and words (Experiment 2) as prime stimuli. These results suggest that the impact of evaluative context stimuli on implicit evaluations is mediated by contrast effects in the attention to evaluative information rather than by additive effects in the activation of evaluative information in associative memory.
Determination of the ratio r v = d v u v of the valence quark distributions in the proton from neutrino and antineutrino reactions on hydrogen and deuterium

NASA Astrophysics Data System (ADS)

Jones, G. T.; Jones, R. W. L.; Kennedy, B. W.; Klein, H.; Morrison, D. R. O.; Wachsmuth, H.; Miller, D. B.; Mobayyen, M. M.; Wainstein, S.; Aderholz, M.; Hantke, D.; Katz, U. F.; Kern, J.; Schmitz, N.; Wittek, W.; Borner, H. P.; Myatt, G.; Cooper-Sarkar, A. M.; Guy, J.; Venus, W.; Bullock, F. W.; Burke, S.

1994-12-01

Based on a QCD analysis of the parton momentum distributions in the proton, the ratio r v = d v / u v of the d and u valence quark distributions is determined as function of x in the range 0.01< x<0.7. The analysis uses data from neutrino and antineutrino charged current interactions on hydrogen and deuterium, obtained with BEBC in the (anti)neutrino wideband beam of the CERN SPS. Since v mainly depends on the deuterium/hydrogen ratios of the normalised x-y-Q 2-distributions many systematic effects cancel. It is found that r v decreases with increasing x, and drops below the naive SU(6) expectation of 0.5 for x≳0.3. An extrapolation of r v to x=1 is consistent with the hypothesis r v (1)=0.
Molecular mechanism of gelation with ethylene glycol added to a solution of polyacrylonitrile in dimethylsulfoxide

NASA Astrophysics Data System (ADS)

Vettegren', V. I.; Machalaba, N. N.; Zharov, V. B.; Kulik, V. B.; Savitskii, A. V.

2011-06-01

The mechanism of solidifying a solution of polyacrylonitrile (PAN) in dimethylsulfoxide (DMSO) into which ethylene glycol is added is studied by the method of Raman spectroscopy. In the absence of ethylene glycol, DMSO molecules produce dipole-dipole bonds to PAN molecules. Upon adding ethylene glycol, DMSO molecules form hydrogen bonds with it and a line at 1000 cm-1 appears in the Raman spectrum, which is assigned to the valence vibrations of S=O bonds involved in the hydrogen bonds. After DMSO is removed, ethylene glycol molecules produce hydrogen bonds with two neighboring PAN molecules, giving rise to a band at 2264 cm-1, which is assigned to the valence vibrations of C≡N bonds involved in these hydrogen bonds. A high-viscosity gel consisting of PAN molecules arises in which these molecules are bonded to each other through ethylene glycol molecules.
Molecular energy dissipation in nanoscale networks of dentin matrix protein 1 is strongly dependent on ion valence

NASA Astrophysics Data System (ADS)

Adams, J.; Fantner, G. E.; Fisher, L. W.; Hansma, P. K.

2008-09-01

The fracture resistance of biomineralized tissues such as bone, dentin, and abalone is greatly enhanced through the nanoscale interactions of stiff inorganic mineral components with soft organic adhesive components. A proper understanding of the interactions that occur within the organic component, and between the organic and inorganic components, is therefore critical for a complete understanding of the mechanics of these tissues. In this paper, we use atomic force microscope (AFM) force spectroscopy and dynamic force spectroscopy to explore the effect of ionic interactions within a nanoscale system consisting of networks of dentin matrix protein 1 (DMP1) (a component of both bone and dentin organic matrix), a mica surface and an AFM tip. We find that DMP1 is capable of dissipating large amounts of energy through an ion-mediated mechanism, and that the effectiveness increases with increasing ion valence.
Expectations about Memory Change Across the Life Span Are Impacted By Aging Stereotypes

PubMed Central

Lineweaver, Tara T.; Berger, Andrea K.; Hertzog, Christopher

2008-01-01

This study examined whether expectations about memory change with age vary for different personality types. Four adjectives from each of Hummert’s age-stereotype trait sets were selected to create 11 adjective clusters varying in both valence (positive versus negative) and relevance to memory functioning. Three hundred and seventy three participants in three age groups rated the memory abilities of target adults, defined by the adjective clusters, across the adult life span. Consistent with past studies, participants believed in age-related memory decline. However, participants rated target adults with positive personality traits as having better memory ability and less age-related memory decline than target adults with negative personality traits. This effect was larger when the traits were relevant to memory than when they were not. Finally, older participants were more strongly influenced by both the valence and the relevance of the personality descriptions than younger participants. PMID:19290748
Bad is freer than good: Positive-negative asymmetry in attributions of free will.

PubMed

Feldman, Gilad; Wong, Kin Fai Ellick; Baumeister, Roy F

2016-05-01

Recent findings support the idea that the belief in free will serves as the basis for moral responsibility, thus promoting the punishment of immoral agents. We theorized that free will extends beyond morality to serve as the basis for accountability and the capacity for change more broadly, not only for others but also for the self. Five experiments showed that people attributed higher freedom of will to negative than to positive valence, regardless of morality or intent, for both self and others. In recalling everyday life situations and in classical decision making paradigms, negative actions, negatives outcomes, and negative framing were attributed higher free will than positive ones. Free will attributions were mainly driven by action or outcome valence, but not intent. These findings show consistent support for the idea that free will underlies laypersons' sense-making for accountability and change under negative circumstances. Copyright © 2016 Elsevier Inc. All rights reserved.
Dissociative tendencies and facilitated emotional processing.

PubMed

Oathes, Desmond J; Ray, William J

2008-10-01

Dissociation is a process linked to lapses of attention, history of abuse or trauma, compromised emotional memory, and a disintegrated sense of self. It is theorized that dissociation stems from avoiding emotional information, especially negative emotion, to protect a fragile psyche. The present study tested whether or not dissociaters do actually avoid processing emotion by asking groups scoring high or low on the Dissociative Experiences Scale to judge the affective valence of several types of emotional stimuli. Manipulations of valence, modality (pictures or words), task complexity, and personal relevance lead to results suggesting that dissociation is linked to facilitated rather than deficient emotional processing. Our results are consistent with a theory that sensitivity to emotional material may be a contributing factor in subsequent dissociation to avoid further elaboration of upsetting emotion in these individuals. The findings for dissociation further exemplify the influence of individual differences in the link between cognition and emotion. (c) 2008 APA, all rights reserved
The TAR effect: when the ones who dislike become the ones who are disliked.

PubMed

Gawronski, Bertram; Walther, Eva

2008-09-01

Four studies tested whether a source's evaluations of other individuals can recursively transfer to the source, such that people who like others acquire a positive valence, whereas people who dislike others acquire a negative valence (Transfer of Attitudes Recursively; TAR). Experiment 1 provides first evidence for TAR effects, showing recursive transfers of evaluations regardless of whether participants did or did not have prior knowledge about the (dis)liking source. Experiment 2 shows that previously but not subsequently acquired knowledge about targets that were (dis)liked by a source overrode TAR effects in a manner consistent with cognitive balance. Finally, Experiments 3 and 4 demonstrate that TAR effects are mediated by higher order propositional inferences (in contrast to lower order associative processes), in that TAR effects on implicit attitude measures were fully mediated by TAR effects on explicit attitude measures. Commonalities and differences between the TAR effect and previously established phenomena are discussed.
Awareness is relative: dissociation as the organisation of meaning.

PubMed

Lesley, Joan

2006-09-01

This essay discusses how the organisation of mental material within the cognitive system can influence consciousness and awareness, and presents a theory of dissociation based on the premise that awareness is relative, contingent on the activated representation of the ongoing event being linked to the activated self-representation. It allows four possible variations of integration: (i) non-integrated experience--perceptions about an object/event are either not perceived or they remain at the sensory level: traditional dissociative states, amnesia, depersonalisation etc; (ii) variably integrated experience--activation of information of a specific valence about an object blocks activation of information of contrasting valence: splitting; (iii) alternatively integrated experience--experience is integrated into a specific, limited active self-representation: fugue and multiple identity states; (iv) dis-integrated experience-the ongoing experience of innate drives and needs is no longer consistently activated in the core self-representation: repression and isolation.
Mn concentration and quantum size effects on spin-polarized transport through CdMnTe based magnetic resonant tunneling diode.

PubMed

Mnasri, S; Abdi-Ben Nasrallahl, S; Sfina, N; Lazzari, J L; Saïd, M

2012-11-01

Theoretical studies on spin-dependent transport in magnetic tunneling diodes with giant Zeeman splitting of the valence band are carried out. The studied structure consists of two nonmagnetic layers CdMgTe separated by a diluted magnetic semiconductor barrier CdMnTe, the hole is surrounded by two p-doped CdTe layers. Based on the parabolic valence band effective mass approximation and the transfer matrix method, the magnetization and the current densities for holes with spin-up and spin-down are studied in terms of the Mn concentration, the well and barrier thicknesses as well as the voltage. It is found that, the current densities depend strongly on these parameters and by choosing suitable values; this structure can be a good spin filter. Such behaviors are originated from the enhancement and suppression in the spin-dependent resonant states.
Silver Nanoparticles Synthesized by Decomposition of a Silver Organic Complex with Valence Tautomerism and Their Properties

NASA Astrophysics Data System (ADS)

Harbatsevich, H. I.; Loginova, N. V.; Koval‧chuk, T. V.; Osipovich, N. P.; Gres, A. T.

2017-03-01

Features of the formation of silver nanoparticles (Ag-NPs) via intramolecular redox transformation of the Ag(I) complex of 4,6-di-tert-butyl-2,3-dihydroxybenzaldehyde isonicotinoylhydrazone in organic solvents with donor numbers DN > 19 were studied. The stability of the organic sols depended on the nature of the dispersion medium and the presence of oxygen and water in it. The physical chemistry and morphology of the Ag-NP in the organic sol were investigated using molecular absorption spectroscopy, transmission electron microscopy, and atomic force microscopy. The silver sol consisted of spherical Ag-NPs 5-20 nm in size with a characteristic absorption band near 440 nm. It was found that the silver complex with valence tautomerism was a promising precursor for Ag-NPs. The synthesized Ag-NPs showed high antimicrobial activity compared with standard antibiotics and Ag-containing agents (MIC = 0.007 μmol/mL).
Emotional distractors can enhance attention

PubMed Central

Sussman, Tamara J.; Heller, Wendy; Miller, Gregory A.; Mohanty, Aprajita

2015-01-01

The deleterious effects of emotional distractors on attention are well demonstrated. However, it is unclear if emotional distractors inevitably disrupt task-relevant attention. Using multilevel modeling (MLM), the present study examined the impact of valence and arousal dimensions of distracting emotional stimuli and individual differences in anxiety on task-relevant processing. Consistent with prior literature, high-arousal negative distractors were associated with poor task-relevant attention compared to positive and neutral distractors. However, low-arousal negative distractors were associated with better task-relevant performance than were positive and neutral distractors. Furthermore, these effects were accentuated by individual differences in worry. These findings challenge assumptions that distraction and worry must be minimized for augmented attentional performance. Overall, these results emphasize the importance of taking into account emotional dimensions of arousal and valence as well as individual differences in anxiety when examining attention in the presence of emotional distractors. PMID:24058065
Affective picture processing: An integrative review of ERP findings

PubMed Central

Olofsson, Jonas K.; Nordin, Steven; Sequeira, Henrique; Polich, John

2008-01-01

The review summarizes and integrates findings from 40 years of event-related potential (ERP) studies using pictures that differ in valence (unpleasant-to-pleasant) and arousal (low-to-high) and that are used to elicit emotional processing. Affective stimulus factors primarily modulate ERP component amplitude, with little change in peak latency observed. Arousal effects are consistently obtained, and generally occur at longer latencies. Valence effects are inconsistently reported at several latency ranges, including very early components. Some affective ERP modulations vary with recording methodology, stimulus factors, as well as task-relevance and emotional state. Affective ERPs have been linked theoretically to attention orientation for unpleasant pictures at earlier components (< 300 ms). Enhanced stimulus processing has been associated with memory encoding for arousing pictures of assumed intrinsic motivational relevance, with task-induced differences contributing to emotional reactivity at later components (> 300 ms). Theoretical issues, stimulus factors, task demands, and individual differences are discussed. PMID:18164800
AB INITIO calculation of the electromigration wind valence of interstitial hydrogen in f.c.c metals

NASA Astrophysics Data System (ADS)

van Ek, J.; Lodder, A.

1990-02-01

Calculated electromigration wind valences, obtained within a KKR-Green function description, are presented. It is shown that the electromigration wind valence of hydrogen along different migration paths in Cu, Ag and Pd can be calculated including charge transfer effects in the impurity cluster. A nice procedure for retrieving the scalar character of the wind valence in an f.c.c metal introduces an explanation for the isotope effect in the wind valence.
Micro-Valences: Perceiving Affective Valence in Everyday Objects

PubMed Central

Lebrecht, Sophie; Bar, Moshe; Barrett, Lisa Feldman; Tarr, Michael J.

2012-01-01

Perceiving the affective valence of objects influences how we think about and react to the world around us. Conversely, the speed and quality with which we visually recognize objects in a visual scene can vary dramatically depending on that scene’s affective content. Although typical visual scenes contain mostly “everyday” objects, the affect perception in visual objects has been studied using somewhat atypical stimuli with strong affective valences (e.g., guns or roses). Here we explore whether affective valence must be strong or overt to exert an effect on our visual perception. We conclude that everyday objects carry subtle affective valences – “micro-valences” – which are intrinsic to their perceptual representation. PMID:22529828
The valence of event-based prospective memory cues or the context in which they occur affects their detection.

PubMed

Clark-Foos, Arlo; Brewer, Gene A; Marsh, Richard L; Meeks, J Thadeus; Cook, Gabriel I

2009-01-01

Event-based prospective memory tasks entail detecting cues or reminders in our environment related to previously established intentions. If they are detected at an opportune time, then the intention can be fulfilled. In Experiments 1a-1c, we gave people 3 different nonfocal intentions (e.g., respond to words denoting animals) and discovered that negatively valenced cues delivered the intention to mind less frequently than positively valenced cues. In Experiment 2, this effect was extended to valenced and neutral sentential contexts with convergent results that cues embedded in negatively valenced sentences evoked remembering the intention less often than in positive contexts. In addition, both classes of valence caused the intention to be forgotten more often than a more neutral context. We propose that valence has the ability to usurp attentional resources that otherwise would have supported successful prospective memory performance.
Processing negative valence of word pairs that include a positive word.

PubMed

Itkes, Oksana; Mashal, Nira

2016-09-01

Previous research has suggested that cognitive performance is interrupted by negative relative to neutral or positive stimuli. We examined whether negative valence affects performance at the word or phrase level. Participants performed a semantic decision task on word pairs that included either a negative or a positive target word. In Experiment 1, the valence of the target word was congruent with the overall valence conveyed by the word pair (e.g., fat kid). As expected, response times were slower in the negative condition relative to the positive condition. Experiment 2 included target words that were incongruent with the overall valence of the word pair (e.g., fat salary). Response times were longer for word pairs whose overall valence was negative relative to positive, even though these word pairs included a positive word. Our findings support the Cognitive Primacy Hypothesis, according to which emotional valence is extracted after conceptual processing is complete.

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