Science.gov

Sample records for near-threshold rovibrational excitation

  1. Near-threshold vibrational excitation of acetylene by positron impact

    SciTech Connect

    Oliveira, Eliane M. de; Lima, Marco A. P.; Sanchez, Sergio d'A.; Varella, Marcio T. do N.

    2010-01-15

    We report vibrational excitation cross sections for C-C and C-H symmetric stretch modes of acetylene by positron impact. The contribution of these infrared inactive modes to the annihilation parameter is also addressed. The Feshbach projection operator approach was employed to vibrationally resolve e{sup +}-acetylene scattering phase shifts obtained with the Schwinger multichannel method. The present results point out a virtual state pole at the equilibrium geometry of acetylene that becomes a bound state as either bond is stretched, in qualitative agreement with previous calculations for small hydrocarbons. The vibrational couplings are stronger for the C-C mode, giving rise to a bound state pole within the Franck-Condon region of the vibrational ground state. These bound and virtual states give rise to sharp threshold structures (vibrational resonances) in both the vibrational excitation cross sections and the annihilation parameter (Z{sub eff}). We found fair agreement between the present calculations and previously reported e{sup +}-acetylene vibrational excitation cross sections.

  2. Near Threshold Excitation of Molecular Nitrogen: Benchmarking Cross Sections for Upper Atmospheres

    NASA Astrophysics Data System (ADS)

    Malone, C. P.; Johnson, P. V.; Hein, J. D.; Grisanti, B.; Khakoo, M. A.

    2013-12-01

    Molecular nitrogen is the major component in the atmospheres of Earth, Titan, and Triton. The airglow emissions of N2 from the atmospheres of Earth and planetary satellites have been extensively observed. Accurate, consistent cross section data is a necessity for accurate models of how upper atmospheres behave. We present electron energy-loss (EEL) derived excitation cross sections for near-threshold electron impact of N2. Differential cross sections (DCSs) and integral cross sections (ICSs) were obtained by unfolding EEL spectra in the ~6-11eV range for the A 3Σu+, B 3Πg, W 3Δu, B‧ 3Σu-, a‧ 1Σu-, a 1Πg, w 1Δu, and C 1Πu electronic states over the ~15-130° scattering angular range. Vibrationally-resolved DCSs and ICSs were obtained for stronger vibronic transitions, including the a 1Πg state, which generates the atmospherically important Lyman-Birge-Hopfield (LBH) emissions. The summed near-threshold excitation cross sections (A+...+C) generally are larger than previous measurements. Acknowledgement: This work was performed at CSUF and JPL, Caltech, under contract with NASA. We gratefully acknowledge financial support through NASA's PATM and GEO programs and NSF-PHY-RUI-0965793.

  3. Photoionization cross section measurements of the excited states of cobalt in the near-threshold region

    SciTech Connect

    Zheng, Xianfeng Zhou, Xiaoyu; Cheng, Zaiqi; Jia, Dandan; Qu, Zehua; Yao, Guanxin; Zhang, Xianyi; Cui, Zhifeng

    2014-10-15

    We present measurements of photoionization cross-sections of the excited states of cobalt using a two-color, two-step resonance ionization technique in conjunction with a molecular beam time of flight (TOF) mass spectrometer. The atoms were produced by the laser vaporization of a cobalt rod, coupled with a supersonic gas jet. The absolute photoionization cross-sections at threshold and near-threshold regions (0-1.2 eV) were measured, and the measured values ranged from 4.2±0.7 Mb to 10.5±1.8 Mb. The lifetimes of four odd parity energy levels are reported for the first time.

  4. Prestimulus Network Integration of Auditory Cortex Predisposes Near-Threshold Perception Independently of Local Excitability

    PubMed Central

    Leske, Sabine; Ruhnau, Philipp; Frey, Julia; Lithari, Chrysa; Müller, Nadia; Hartmann, Thomas; Weisz, Nathan

    2015-01-01

    An ever-increasing number of studies are pointing to the importance of network properties of the brain for understanding behavior such as conscious perception. However, with regards to the influence of prestimulus brain states on perception, this network perspective has rarely been taken. Our recent framework predicts that brain regions crucial for a conscious percept are coupled prior to stimulus arrival, forming pre-established pathways of information flow and influencing perceptual awareness. Using magnetoencephalography (MEG) and graph theoretical measures, we investigated auditory conscious perception in a near-threshold (NT) task and found strong support for this framework. Relevant auditory regions showed an increased prestimulus interhemispheric connectivity. The left auditory cortex was characterized by a hub-like behavior and an enhanced integration into the brain functional network prior to perceptual awareness. Right auditory regions were decoupled from non-auditory regions, presumably forming an integrated information processing unit with the left auditory cortex. In addition, we show for the first time for the auditory modality that local excitability, measured by decreased alpha power in the auditory cortex, increases prior to conscious percepts. Importantly, we were able to show that connectivity states seem to be largely independent from local excitability states in the context of a NT paradigm. PMID:26408799

  5. Prestimulus Network Integration of Auditory Cortex Predisposes Near-Threshold Perception Independently of Local Excitability.

    PubMed

    Leske, Sabine; Ruhnau, Philipp; Frey, Julia; Lithari, Chrysa; Müller, Nadia; Hartmann, Thomas; Weisz, Nathan

    2015-12-01

    An ever-increasing number of studies are pointing to the importance of network properties of the brain for understanding behavior such as conscious perception. However, with regards to the influence of prestimulus brain states on perception, this network perspective has rarely been taken. Our recent framework predicts that brain regions crucial for a conscious percept are coupled prior to stimulus arrival, forming pre-established pathways of information flow and influencing perceptual awareness. Using magnetoencephalography (MEG) and graph theoretical measures, we investigated auditory conscious perception in a near-threshold (NT) task and found strong support for this framework. Relevant auditory regions showed an increased prestimulus interhemispheric connectivity. The left auditory cortex was characterized by a hub-like behavior and an enhanced integration into the brain functional network prior to perceptual awareness. Right auditory regions were decoupled from non-auditory regions, presumably forming an integrated information processing unit with the left auditory cortex. In addition, we show for the first time for the auditory modality that local excitability, measured by decreased alpha power in the auditory cortex, increases prior to conscious percepts. Importantly, we were able to show that connectivity states seem to be largely independent from local excitability states in the context of a NT paradigm. PMID:26408799

  6. Recent experiments on near-threshold electron-impact excitation of multiply charged ions

    SciTech Connect

    Bannister, M.E.; Djuric, N.; Woitke, O.; Dunn, G.H. |; Chung, Y.S.; Smith, A.C.H.; Wallbank, B.

    1998-04-01

    Some recent measurements of excitation of multiply charged ions by electrons studied in beam-beam experiments are highlighted. The emphasis is on absolute total cross sections measured with the merged electron-ion beams energy-loss (MEIBEL) technique, although some results obtained with the crossed-beams fluorescence method are also presented. The MEIBEL technique allows the investigation of optically-allowed and forbidden transitions with sufficient energy resolution, typically about 0.2 eV, to resolve resonance structures in the cross sections. Results from the JILA/ORNL MEIBEL experiment on dipole-allowed transitions in several ions demonstrate the success of various theoretical methods in predicting cross sections in the absence of resonances. Comparisons of R-matrix calculations and measured cross sections for spin-forbidden transitions in Mg-like Si{sup 2+} and Ar{sup 6+}, however, show that further refinements to the theory are needed in order to more accurately predict cross sections involving significant contributions from dielectric resonance`s and interactions between neighboring resonances.

  7. Correction of the near threshold behavior of electron collisional excitation cross-sections in the plane-wave Born approximation

    DOE PAGESBeta

    Kilcrease, D. P.; Brookes, S.

    2013-08-19

    The modeling of NLTE plasmas requires the solution of population rate equations to determine the populations of the various atomic levels relevant to a particular problem. The equations require many cross sections for excitation, de-excitation, ionization and recombination. Additionally, a simple and computational fast way to calculate electron collisional excitation cross-sections for ions is by using the plane-wave Born approximation. This is essentially a high-energy approximation and the cross section suffers from the unphysical problem of going to zero near threshold. Various remedies for this problem have been employed with varying degrees of success. We present a correction procedure formore » the Born cross-sections that employs the Elwert–Sommerfeld factor to correct for the use of plane waves instead of Coulomb waves in an attempt to produce a cross-section similar to that from using the more time consuming Coulomb Born approximation. We compare this new approximation with other, often employed correction procedures. Furthermore, we also look at some further modifications to our Born Elwert procedure and its combination with Y.K. Kim's correction of the Coulomb Born approximation for singly charged ions that more accurately approximate convergent close coupling calculations.« less

  8. Correction of the near threshold behavior of electron collisional excitation cross-sections in the plane-wave Born approximation

    SciTech Connect

    Kilcrease, D. P.; Brookes, S.

    2013-08-19

    The modeling of NLTE plasmas requires the solution of population rate equations to determine the populations of the various atomic levels relevant to a particular problem. The equations require many cross sections for excitation, de-excitation, ionization and recombination. Additionally, a simple and computational fast way to calculate electron collisional excitation cross-sections for ions is by using the plane-wave Born approximation. This is essentially a high-energy approximation and the cross section suffers from the unphysical problem of going to zero near threshold. Various remedies for this problem have been employed with varying degrees of success. We present a correction procedure for the Born cross-sections that employs the Elwert–Sommerfeld factor to correct for the use of plane waves instead of Coulomb waves in an attempt to produce a cross-section similar to that from using the more time consuming Coulomb Born approximation. We compare this new approximation with other, often employed correction procedures. Furthermore, we also look at some further modifications to our Born Elwert procedure and its combination with Y.K. Kim's correction of the Coulomb Born approximation for singly charged ions that more accurately approximate convergent close coupling calculations.

  9. Polarization of Lyman-(alpha) Radiation from Atomic Hydrogen Excited by Electron Impact from Near-Threshold to 1800eV

    NASA Technical Reports Server (NTRS)

    James, G. K.; Slevin, J. A.; Dziczek, D.

    1996-01-01

    The polarization of Lyman-(alpha) radiation, produced by electron impact excitation of atomic hydrogen, has been measured for the first time over the extended energy range from near-threshold to 1800eV. Measurements were obtained in a crossed-beams experiment using a silica-reflection linear polarization analyzer in tandem with a vacuum ultraviolet (VUV) monochromator to isolate the emitted line radiation.

  10. Polarization of Lyman-Alpha Radiation from Atomic Hydrogen Excited by Electron Impact form Near Threshold to 1800 eV

    NASA Technical Reports Server (NTRS)

    James, G. K.; Slevin, J. A.; Dziczek, D.; McConkey, J. W.; Bray, Igor

    1998-01-01

    The polarization of Lyman-a radiation, produced by electron-impact excitation of atomic hydrogen, has been measured over the extended energy range from near threshold to 1800 eV. Measurements were obtained in a crossed-beam experiment using a silica-reflection linear polarization analyzer in tandem with a vacuum-ultraviolet monochromator to isolate the emitted line radiation. Comparison with various theoretical calculations shows that the present experimental results are in good agreement with theory over the entire range of electron-impact energies and, in particular, are in excellent agreement with theoretical convergent-close-coupling (CCC) calculations performed in the present work. Our polarization data are significantly different from the previous experimental measurements of Ott, Kauppila, and Fite.

  11. Boltzmann rovibrational collisional coarse-grained model for internal energy excitation and dissociation in hypersonic flows.

    PubMed

    Munafò, A; Panesi, M; Magin, T E

    2014-02-01

    A Boltzmann rovibrational collisional coarse-grained model is proposed to reduce a detailed kinetic mechanism database developed at NASA Ames Research Center for internal energy transfer and dissociation in N(2)-N interactions. The coarse-grained model is constructed by lumping the rovibrational energy levels of the N(2) molecule into energy bins. The population of the levels within each bin is assumed to follow a Boltzmann distribution at the local translational temperature. Excitation and dissociation rate coefficients for the energy bins are obtained by averaging the elementary rate coefficients. The energy bins are treated as separate species, thus allowing for non-Boltzmann distributions of their populations. The proposed coarse-grained model is applied to the study of nonequilibrium flows behind normal shock waves and within converging-diverging nozzles. In both cases, the flow is assumed inviscid and steady. Computational results are compared with those obtained by direct solution of the master equation for the rovibrational collisional model and a more conventional multitemperature model. It is found that the proposed coarse-grained model is able to accurately resolve the nonequilibrium dynamics of internal energy excitation and dissociation-recombination processes with only 20 energy bins. Furthermore, the proposed coarse-grained model provides a superior description of the nonequilibrium phenomena occurring in shock heated and nozzle flows when compared with the conventional multitemperature models. PMID:25353565

  12. Boltzmann rovibrational collisional coarse-grained model for internal energy excitation and dissociation in hypersonic flows

    NASA Astrophysics Data System (ADS)

    Munafò, A.; Panesi, M.; Magin, T. E.

    2014-02-01

    A Boltzmann rovibrational collisional coarse-grained model is proposed to reduce a detailed kinetic mechanism database developed at NASA Ames Research Center for internal energy transfer and dissociation in N2-N interactions. The coarse-grained model is constructed by lumping the rovibrational energy levels of the N2 molecule into energy bins. The population of the levels within each bin is assumed to follow a Boltzmann distribution at the local translational temperature. Excitation and dissociation rate coefficients for the energy bins are obtained by averaging the elementary rate coefficients. The energy bins are treated as separate species, thus allowing for non-Boltzmann distributions of their populations. The proposed coarse-grained model is applied to the study of nonequilibrium flows behind normal shock waves and within converging-diverging nozzles. In both cases, the flow is assumed inviscid and steady. Computational results are compared with those obtained by direct solution of the master equation for the rovibrational collisional model and a more conventional multitemperature model. It is found that the proposed coarse-grained model is able to accurately resolve the nonequilibrium dynamics of internal energy excitation and dissociation-recombination processes with only 20 energy bins. Furthermore, the proposed coarse-grained model provides a superior description of the nonequilibrium phenomena occurring in shock heated and nozzle flows when compared with the conventional multitemperature models.

  13. Quantum scattering calculations for ro-vibrational de-excitation of CO by hydrogen atoms

    SciTech Connect

    Song, Lei; Avoird, Ad van der; Karman, Tijs; Groenenboom, Gerrit C.; Balakrishnan, N.

    2015-05-28

    We present quantum-mechanical scattering calculations for ro-vibrational relaxation of carbon monoxide (CO) in collision with hydrogen atoms. Collisional cross sections of CO ro-vibrational transitions from v = 1, j = 0 − 30 to v′ = 0, j′ are calculated using the close coupling method for collision energies between 0.1 and 15 000 cm{sup −1} based on the three-dimensional potential energy surface of Song et al. [J. Phys. Chem. A 117, 7571 (2013)]. Cross sections of transitions from v = 1, j ≥ 3 to v′ = 0, j′ are reported for the first time at this level of theory. Also calculations by the more approximate coupled states and infinite order sudden (IOS) methods are performed in order to test the applicability of these methods to H–CO ro-vibrational inelastic scattering. Vibrational de-excitation rate coefficients of CO (v = 1) are presented for the temperature range from 100 K to 3000 K and are compared with the available experimental and theoretical data. All of these results and additional rate coefficients reported in a forthcoming paper are important for including the effects of H–CO collisions in astrophysical models.

  14. Quantum scattering calculations for ro-vibrational de-excitation of CO by hydrogen atoms

    NASA Astrophysics Data System (ADS)

    Song, Lei; Balakrishnan, N.; van der Avoird, Ad; Karman, Tijs; Groenenboom, Gerrit C.

    2015-05-01

    We present quantum-mechanical scattering calculations for ro-vibrational relaxation of carbon monoxide (CO) in collision with hydrogen atoms. Collisional cross sections of CO ro-vibrational transitions from v = 1, j = 0 - 30 to v' = 0, j' are calculated using the close coupling method for collision energies between 0.1 and 15 000 cm-1 based on the three-dimensional potential energy surface of Song et al. [J. Phys. Chem. A 117, 7571 (2013)]. Cross sections of transitions from v = 1, j ≥ 3 to v' = 0, j' are reported for the first time at this level of theory. Also calculations by the more approximate coupled states and infinite order sudden (IOS) methods are performed in order to test the applicability of these methods to H-CO ro-vibrational inelastic scattering. Vibrational de-excitation rate coefficients of CO (v = 1) are presented for the temperature range from 100 K to 3000 K and are compared with the available experimental and theoretical data. All of these results and additional rate coefficients reported in a forthcoming paper are important for including the effects of H-CO collisions in astrophysical models.

  15. Rovibrational excitation of H2 and HD due to H: the contribution of reactive scattering

    NASA Astrophysics Data System (ADS)

    Watson Cook, Alexander; Yang, Benhui H.; Stancil, Phillip C.; Forrey, Robert C.; Naduvalath, Balakrishnan

    2016-06-01

    Utilizing the hyperspherical method as implemented in the ABC computational suite of codes (Skouteris et al. 2000), the time-independent Schroedinger equation is solved for the reactive and inelastic scattering probabilities for interactions between hydrogen and its isotopes, particularly H, H2, and HD. A high quality potential energy surface (Miekle et all 2002) was adopted in the scattering Hamiltonian construction. Additionally, we aim to explore uses of GPU-centric computing to increase the efficiency of this method (Baraglia et al.) in order to obtain collisional rate coefficients for the full range of rovibrationally excited H2 and HD, extending the recent study of Lique (2015).Baraglia, R. et al. 2011, in Computational Science and Its ApplicationsLique, F. 2015, MNRAS, 453, 810Mielke, S. L. et al., 2002, J. Chem. Phys., 116, 4142Skouteris, D. et al., 2000, Comp. Phys. Comm., 133, 128The work at UGA is partially support by grant HST-AR-13899.

  16. Ro-vibrational excitation of an organic molecule (HCN) in protoplanetary disks

    NASA Astrophysics Data System (ADS)

    Bruderer, Simon; Harsono, Daniel; van Dishoeck, Ewine F.

    2015-03-01

    Context. Organic molecules are important constituents of protoplanetary disks. Their ro-vibrational lines observed in the near- and mid-infrared are commonly detected toward T Tauri disks. These lines are the only way to probe the chemistry in the inner few au where terrestrial planets form. To understand this chemistry, accurate molecular abundances have to be determined. This is complicated by excitation effects that include radiative pumping. Most analyses so far have made the assumption of local thermal equilibrium (LTE), which may not be fulfilled because of the high gas densities required to collisionally thermalize the vibrational levels of the molecules. Aims: The non-LTE excitation effects of hydrogen cyanide (HCN) are studied to evaluate (i) how the abundance determination is affected by the LTE assumption; (ii) whether the ro-vibrational excitation is dominated by collisions or radiative pumping; and (iii) which regions of protoplanetary disks are traced by certain vibrational bands. Methods: Starting from estimates for the collisional rate coefficients of HCN, non-LTE slab models of the HCN emission were calculated to study the importance of different excitation mechanisms. Using a new radiative transfer model, the HCN emission from a full two-dimensional disk was then modeled to study the effect of the non-LTE excitation, together with the line formation. We ran models tailored to the T Tauri disk AS 205 (N) where HCN lines in both the 3 μm and 14 μm bands have been observed by VLT-CRIRES and the Spitzer Space Telescope. Results: Reproducing the observed 3 μm/14 μm flux ratios requires very high densities and kinetic temperatures (n> 1014 cm-3 and T> 750 K), if only collisional excitation is accounted for. Radiative pumping can, however, excite the lines easily out to considerable radii ~10 au. Consequently, abundances derived from LTE and non-LTE models do not differ by more than a factor of about 3. Models with both a strongly enhanced abundance

  17. Photodissociation of CS and SiO+ from Excited Rovibrational Levels

    NASA Astrophysics Data System (ADS)

    Pattillo, Ryan; Stancil, Phillip C.; McLaughlin, Brendan; McCann, Jim; Forrey, Robert C.; Babb, James

    2016-06-01

    Photodissociation due to ultraviolet (UV) photons is a dominant molecular destruction process in a variety of UV-irradiated interstellar (IS) environments. While most astrochemical models adopt photodissociation rates computed from cross sections out of the molecule's ground rovibrational level (v=0,J=0), they also assume a standard local IS radiation field and opacity due to standard IS dust. However, none of these conditions are satisfied in a host of environments including photodissociation regions, protoplanetary disks, and outflows from AGB stars. To allow for the calculation of reliable photodissociation rates, we compute cross sections from all bound v,J levels of the ground electronic state for two example molecules, CS and SiO+. The cross sections are computed for a large number of excited electronic states using a two-state fully quantum perturbation approach. New ab initio potential energies and transition dipole moment functions, used in the photodissociation calculations, were obtained at the MRCI+Q level of theory using the quantum chemistry package MOLPRO. Applications of the v,J-state-resolved cross sections will be presented as well as LTE photodissociation cross sections which assume a Boltzmann distribution of initial v,J levels.This work is supported at UGA by NASA grant NNX15AI61G.

  18. Photodissociation of CS and SiO from Excited Rovibrational Levels

    NASA Astrophysics Data System (ADS)

    Stancil, P. C.; Pattillo, R. J.; McLaughlin, B. M.; McCann, J. F.; Forrey, R. C.; Babb, J. F.

    2016-05-01

    Photodissociation due to ultraviolet (UV) photons is a dominant molecular destruction process in a variety of UV-irradiated interstellar (IS) environments. While most astrochemical models adopt photodissociation rates computed from cross sections out of the molecule's ground rovibrational level (v = 0 , J = 0), they also assume a standard local IS radiation field and opacity due to standard IS dust. However, none of these conditions are satisfied in a host of environments including photodissociation regions, protoplanetary disks, and outflows from AGB stars. To allow for the calculation of reliable photodissociation rates, we compute cross sections from all bound v , J levels of the ground electronic state for two example molecules, CS and SiO. The cross sections are computed for a large number of excited electronic states using a two-state fully quantum perturbation approach. New ab initio potential energies and transition dipole moment functions, used in the photodissociation calculations, were obtained at the MRCI+Q level of theory using the quantum chemistry package MOLPRO. Applications of the v , J -state-resolved cross sections will be presented as well as LTE photodissociation cross sections which assume a Boltzmann distribution of initial v , J levels. This work is supported at UGA by NASA grant NNX15AI61G.

  19. Variational calculation of highly excited rovibrational energy levels of H2O2.

    PubMed

    Polyansky, Oleg L; Kozin, Igor N; Ovsyannikov, Roman I; Małyszek, Paweł; Koput, Jacek; Tennyson, Jonathan; Yurchenko, Sergei N

    2013-08-15

    Results are presented for highly accurate ab initio variational calculation of the rotation-vibration energy levels of H2O2 in its electronic ground state. These results use a recently computed potential energy surface and the variational nuclear-motion programs WARV4, which uses an exact kinetic energy operator, and TROVE, which uses a numerical expansion for the kinetic energy. The TROVE calculations are performed for levels with high values of rotational excitation, J up to 35. The purely ab initio calculations of the rovibrational energy levels reproduce the observed levels with a standard deviation of about 1 cm(-1), similar to that of the J = 0 calculation, because the discrepancy between theory and experiment for rotational energies within a given vibrational state is substantially determined by the error in the vibrational band origin. Minor adjustments are made to the ab initio equilibrium geometry and to the height of the torsional barrier. Using these and correcting the band origins using the error in J = 0 states lowers the standard deviation of the observed-calculated energies to only 0.002 cm(-1) for levels up to J = 10 and 0.02 cm(-1) for all experimentally known energy levels, which extend up to J = 35. PMID:23611762

  20. Quantum Scattering Study of Ro-Vibrational Excitations in N+N(sub 2) Collisions under Re-entry Conditions

    NASA Technical Reports Server (NTRS)

    Wang, Dunyou; Stallcop, James R.; Dateo, Christopher E.; Schwenke, David W.; Huo, Winifred M.

    2004-01-01

    A three-dimensional time-dependent quantum dynamics approach using a recently developed ab initio potential energy surface is applied to study ro-vibrational excitation in N+N2 exchange scattering for collision energies in the range 2.1- 3.2 eV. State-to-state integral exchange cross sections are examined to determine the distribution of excited rotational states of N(sub 2). The results demonstrate that highly-excited rotational states are produced by exchange scattering and furthermore, that the maximum value of (Delta)j increases rapidly with increasing collision energies. Integral exchange cross sections and exchange rate constants for excitation to the lower (upsilon = 0-3) vibrational energy levels are presented as a function of the collision energy. Excited-vibrational-state distributions for temperatures at 2,000 K and 10,000 K are included.

  1. Rovibrationally Excited Molecules on the Verge of a Triple Breakdown: Molecular and Roaming Mechanisms in the Photodecomposition of Methyl Formate.

    PubMed

    Lombardi, Andrea; Palazzetti, Federico; Aquilanti, Vincenzo; Li, Hou-Kuan; Tsai, Po-Yu; Kasai, Toshio; Lin, King-Chuen

    2016-07-14

    For the photodissociation of the simplest of esters, methyl formate HCOOCH3, the energy threshold for triple fragmentation into H, CH3O, and CO was measured by previous ion-imaging experiments at a sequence of wavelengths. The translational energy features of product CO in the ground vibrational level (υ = 0) and for selected rotational states were characterized. In this integrated experimental and theoretical approach (i) the focus is at a laser energy barely below that threshold; (ii) Fourier-transform infrared emission spectroscopy measurements probe the rovibrational energy deposition in CO(υ) for υ > 0 and the emergence of the roaming phenomenon; (iii) accompanying quantum chemical calculations describe the selective rupture of bonds; and (iv) molecular dynamics simulations of dissociation are performed, introducing an approach explicitly involving outcomes from paths originated nonadiabatically through conical intersections. Quantitative information on energy disposal is provided: we found extensive vibrational excitation of CO, while rotational bands are colder and bimodal, due to contributions from direct and roaming modes. PMID:26898774

  2. Nonlinear theory of kinetic instabilities near threshold

    SciTech Connect

    Berk, H.L.; Pekker, M.S.; Breizman, B.N. |

    1997-05-01

    A new nonlinear equation has been derived and solved for the evolution of an unstable collective mode in a kinetic system close to the threshold of linear instability. The resonant particle response produces the dominant nonlinearity, which can be calculated iteratively in the near-threshold regime as long as the mode doe snot trap resonant particles. With sources and classical relaxation processes included, the theory describes both soft nonlinear regimes, where the mode saturation level is proportional to an increment above threshold, and explosive nonlinear regimes, where the mode grows to a level that is independent of the closeness to threshold. The explosive solutions exhibit mode frequency shifting. For modes that exist in the absence of energetic particles, the frequency shift is both upward and downward. For modes that require energetic particles for their existence, there is a preferred direction of the frequency shift. The frequency shift continues even after the mode traps resonant particles.

  3. Near-threshold electron-impact excitation of the (3p{sup 5}4s4p){sup 4}S{sub /2} quasimetastable state in potassium

    SciTech Connect

    Borovik, A. A. Jr.; Borovik, A. A.; Zatsarinny, O.; Bartschat, K.

    2006-06-15

    Electron-impact excitation of the (3p{sup 5}4s4p){sup 4}S quasimetastable level in potassium has been investigated both experimentally and theoretically for incident energies up to 3 eV above the excitation threshold. The ejected-electron excitation function measured with an energy resolution of 0.25 eV suggests the presence of several strong resonances just above threshold. Satisfactory agreement with the excitation cross section obtained from a sophisticated B-spline R-matrix model with nonorthogonal orbitals supports the importance of K{sup -} resonances predominantly of the (3p{sup 5}4s4p{sup 2}) configuration. Good agreement between theory and experiment is also obtained for the optical excitation function measured earlier with a lower energy resolution of {approx_equal}1.2 eV. The branching ratios for decay of the (3p{sup 5}4s4p){sup 4}S{sub 3/2} level into the electron emission and the optical channels were obtained as 0.16 and 0.69, respectively.

  4. The Cascaded Arc: High Flows of Rovibrationally Excited H{sub 2} and its Impact on H{sup -} Ion Formation

    SciTech Connect

    Gabriel, O.; Harskamp, W. E. N. van; Schram, D. C.; Sanden, M. C. M. van de; Engeln, R.

    2009-03-12

    The cascaded arc is a plasma source providing high fluxes of excited and reactive species such as ions, radicals and rovibrationally excited molecules. The plasma is produced under pressures of some kPa in a direct current arc with electrical powers up to 10 kW. The plasma leaves the arc channel through a nozzle and expands with supersonic velocity into a vacuum-chamber kept by pumps at low pressures. We investigated the case of a pure hydrogen plasma jet with and without an applied axial magnetic field that confines ions and electrons in the jet. Highly excited molecules and atoms were detected by means of laser-induced fluorescence and optical emission spectroscopy. In case of an applied magnetic field the atomic state distribution of hydrogen atoms shows an overpopulation between the electronic states p = 5, 4 and 3. The influence of the highly excited hydrogen molecules on H{sup -} ion formation and a possible mechanism involving this negative ion and producing atomic hydrogen in state p = 3 will be discussed.

  5. Intrashell Electron Interaction Mediated Photoformation of Hollow Atoms near Threshold

    SciTech Connect

    Houtari, S.; Kao, C.; Hamalainen, K.; Diamant, R.; Sharon, R.; Deutsch, M.

    2008-07-25

    Double photoionization (DPI) of an atom by a single photon is a direct consequence of electron-electron interactions within the atom. We have measured the evolution of the K-shell DPI from threshold up in transition metals by high-resolution x-ray emission spectroscopy of the K{sup h}a hypersatellites, photoexcited by monochromatized synchrotron radiation. The measured evolution of the single-to-double photoionization cross-section ratio with excitation energy was found to be universal. Theoretical fits suggest that near threshold DPI is predominantly a semiclassical knockout effect, rather than the purely quantum-mechanical shake-off observed at the infinite photon energy limit.

  6. Absolute cross sections for near-threshold electron-impact excitation of the 2s{sup 2}S{r_arrow}2p{sup 2}P transition in C{sup 3+}

    SciTech Connect

    Bannister, M.E.; Chung, Y.; Djuric, N.; Wallbank, B.; Woitke, O.; Zhou, S.; Dunn, G.H.; Smith, A.C.

    1998-01-01

    Absolute total cross sections for electron-impact excitation of the 2s{sup 2}S{r_arrow}2p{sup 2}P transition in C{sup 3+} were measured from 7.35 eV to 8.45 eV using the merged electron-ion-beams energy-loss technique. The results settle the discrepancy between two previous experiments using the crossed-beams fluorescence method, being in very good agreement with the older results [P. O. Taylor, D. Gregory, G. H. Dunn, R. A. Phaneuf, and D. H. Crandall, Phys. Rev. Lett. {bold 39}, 1256 (1977)] but less so with the more recent ones [D. W. Savin, L. D. Gardner, D. B. Reisenfeld, A. R. Young, and J. L. Kohl, Phys. Rev. A {bold 51}, 2162 (1995)]. The present measurements are also in good agreement with unitarized Coulomb-Born and close-coupling calculations. {copyright} {ital 1998} {ital The American Physical Society}

  7. Absolute cross sections for near-threshold electron-impact excitation of the dipole-allowed transitions 3s2 1S-->3s3p 1P in Cl5+ and 3s 2S-->3p 2P in Cl6+

    NASA Astrophysics Data System (ADS)

    Djurić, N.; Bannister, M. E.; Derkatch, A. M.; Griffin, D. C.; Krause, H. F.; Popović, D. B.; Smith, A. C.; Wallbank, B.; Dunn, G. H.

    2002-05-01

    Experimental and theoretical cross sections for electron-impact excitation of the dipole-allowed transitions 3s2 1S-->3s3p 1P in Cl5+ and 3s 2S-->3p 2P in Cl6+ near the excitation thresholds are reported. Absolute cross sections are measured using the merged electron-ion beams energy-loss technique. The intermediate-coupling frame-transformation R-matrix method is used to obtain theoretical cross sections. The total cross sections, for the transitions studied in both ions, exhibit resonance structures near threshold. There is excellent agreement between theory and experiment with respect to both the shape and the magnitude of the cross section for the 3s 2S-->3p 2P transition in Cl6+. For Cl5+, structures and trends in both the present R-matrix calculation and the previous calculation of Baluja and Mohan [J. Phys. B 20, 831 (1987)] agree well with the experimental results. However, the magnitudes of the theoretical cross sections for Cl5+ are significantly smaller than the measured cross section, which has been corrected for metastable contamination.

  8. Mechanism of near-threshold stimulated desorption of protons from transition-metal surfaces

    SciTech Connect

    Melius, C.F.; Stulen, R.H.; Noell, J.O.

    1982-05-17

    The mechanism for near threshold electron and photon stimulated desorption of protons from transition-metal surfaces has been investigated with use of configuration-interaction techniques on finite clusters. The calculations indicate that the protons arise from repulsive states involving double excitations from the metal-hydrogen bonding orbitals and suggest that the process may occur via a surface predissociation mechanism. The calculations are compared to experimental electron stimulated desorption results for Ni<111>.

  9. Modeling the rovibrationally excited C2H4OH radicals from the photodissociation of 2-bromoethanol at 193 nm.

    PubMed

    Ratliff, B J; Womack, C C; Tang, X N; Landau, W M; Butler, L J; Szpunar, D E

    2010-04-15

    -bromoethanol, our model explicitly includes weighting over geometries across the quantum wave function with zero, one, and two quanta in the harmonic mode that most strongly alters the exit impact parameter. The model gives a nearly perfect prediction of the measured velocity distribution of stable radicals near the dissociation onset using a G4 prediction of the C-Br bond energy and the dissociation barrier for the OH + ethene channel calculated by Senosiain et al. (J. Phys. Chem. A 2006, 110, 6960). The model also indicates that the excited state dissociation proceeds primarily from a conformer of 2-bromoethanol that is trans across the C-C bond. We discuss the possible extensions of our model and the effect of the radical intermediate's J-distribution on the branching between the OH + ethene product channels. PMID:20302318

  10. Mechanism of Anomalous Ellipticity Dependence of Near-threshold Harmonics in H 2 +

    NASA Astrophysics Data System (ADS)

    Nasiri Avanaki, Kobra; Telnov, Dmitry A.; Chu, Shih-I.

    2016-05-01

    We have studied the mechanism of anomalous dependence of near-threshold harmonics in H2+on ellipticity of driving field with the carrier wavelength 780 nm. The numerical procedure is based on accurate solution of the time-dependent Schrödinger equation in prolate spheroidal coordinates with the help of generalized pseudospectral method. Our analysis reveals that the origin of this phenomenon is mainly in the near-resonant excitation of πu molecular orbitals in H2+.For the lowest affected harmonic, the maximum in the ellipticity dependence of the radiation energy is exclusively due to excitation of the 1πu state; however, for higher near-threshold harmonics, higher-lying excited πu states are playing significant role as well. The closer the harmonic to the threshold, the larger number of excited states make considerable contributions. All these contributions interfere, resulting in the anomalous ellipticity dependence with a maximum at some non-zero value of the ellipticity parameter. In the vicinity of this value, the harmonics with the anomalous dependence are linearly polarized along the minor axis of the polarization ellipse of the driving field and may show strong elliptical polarization as well. This work is partially supported by DOE.

  11. Calculating rovibrationally excited states of H2D+ and HD2+ by combination of fixed node and multi-state rotational diffusion Monte Carlo

    NASA Astrophysics Data System (ADS)

    Ford, Jason E.; McCoy, Anne B.

    2016-02-01

    In this work the efficacy of a combined approach for capturing rovibrational coupling is investigated. Specifically, the multi-state rotational DMC method is used in combination with fixed-node DMC in a study of the rotation vibration energy levels of H2D+ and HD2+. Analysis of the results of these calculations shows very good agreement between the calculated energies and previously reported values. Where differences are found, they can be attributed to Coriolis couplings, which are large in these ions and which are not fully accounted for in this approach.

  12. Photoproduction of the phi (1020) near threshold in CLAS

    SciTech Connect

    Tedeschi, D J

    2002-06-01

    The differential cross section for the photoproduction of the phi(1020) near threshold (E_{gamma} - 1.57GeV ) is predicted to be sensitive to production mechanisms other than diffraction. However, the existing low energy data is of limited statistics and kinematical coverage. Complete measurements of phi meson production on the proton have been performed at the Thomas Jefferson National Accelerator Facility using a liquid hydrogen target and the CEBAF Large Acceptance Spectrometer (CLAS). The phi was identified by missing mass using a proton and positive kaon detected by CLAS in coincidence with an electron in the photon tagger. The energy of the tagged, bremsstrahlung photons ranged from phi-threshold to 2.4 GeV. A description of the data set and the differential cross section far (E_{gamma} = 2.0 GeV ) will be presented and compared with present theoretical calculations.

  13. Distinguishing near-threshold pole effects from cusp effects

    NASA Astrophysics Data System (ADS)

    Zhou, Zhi-Yong; Xiao, Zhiguang

    2015-11-01

    We make use of a unitarized coupled-channel model to analyze the mass distribution data of final states in production processes of X (4260 ). By analyzing the analytical structures of the decay amplitudes, we find that the line shape of the Zc(3900 ) signal is related to the combined effect of a pair of near-threshold "shadow" poles and the (D D¯*)± thresholds, in which the third-sheet pole might provide a dominant contribution. As all the coupled channels effects are tuning off, the trajectories of these two poles suggest that the Zc(3900 ) might originate from the attractive interaction of (D*D¯*)± through a long-distance interaction, e.g., π -exchange interaction, as a "deuteron-like" state. There is no nearby pole structure corresponding to the Zc(4025 ) signal in the (D*D¯*)± mass distribution.

  14. A Survey of Architectural Techniques for Near-Threshold Computing

    DOE PAGESBeta

    Mittal, Sparsh

    2015-12-28

    Energy efficiency has now become the primary obstacle in scaling the performance of all classes of computing systems. In low-voltage computing and specifically, near-threshold voltage computing (NTC), which involves operating the transistor very close to and yet above its threshold voltage, holds the promise of providing many-fold improvement in energy efficiency. However, use of NTC also presents several challenges such as increased parametric variation, failure rate and performance loss etc. Our paper surveys several re- cent techniques which aim to offset these challenges for fully leveraging the potential of NTC. By classifying these techniques along several dimensions, we also highlightmore » their similarities and differences. Ultimately, we hope that this paper will provide insights into state-of-art NTC techniques to researchers and system-designers and inspire further research in this field.« less

  15. A Survey of Architectural Techniques for Near-Threshold Computing

    SciTech Connect

    Mittal, Sparsh

    2015-12-28

    Energy efficiency has now become the primary obstacle in scaling the performance of all classes of computing systems. In low-voltage computing and specifically, near-threshold voltage computing (NTC), which involves operating the transistor very close to and yet above its threshold voltage, holds the promise of providing many-fold improvement in energy efficiency. However, use of NTC also presents several challenges such as increased parametric variation, failure rate and performance loss etc. Our paper surveys several re- cent techniques which aim to offset these challenges for fully leveraging the potential of NTC. By classifying these techniques along several dimensions, we also highlight their similarities and differences. Ultimately, we hope that this paper will provide insights into state-of-art NTC techniques to researchers and system-designers and inspire further research in this field.

  16. Reexamination of an anomaly in near-threshold pair production

    SciTech Connect

    De Braeckeleer, L.; Adelberger, E.G.; Garcia, A. )

    1992-11-01

    We investigated a reported anomaly in near-threshold pair production, using radioactive sources to measure the {gamma}+Ge{r arrow}{ital e}{sup +}+{ital e}{sup {minus}}+Ge cross-section at {ital E}{sub {gamma}}=1063, 1086, 1112, 1173, 1213, 1299, 1332, and 1408 keV. Although the data agree with the theory (numerical calculations based on an exact partial-wave formulation for a screened central potential) at the higher energies, the data lie above the theory at 1063, 1082, and 1112 keV. The discrepancy is reduced by including the final-state Coulomb interaction between the {ital e}{sup +} and {ital e}{sup {minus}}.

  17. Near-threshold photoproduction of Φ mesons from deuterium

    SciTech Connect

    Qian, X.; Chen, W.; Gao, H.; Hicks, K.; Kramer, K.; Laget, J. M.; Mibe, T.; Qiang, Y.; Stepanyan, S.; Tedeschi, D. J.; Xu, W.; Adhikari, K. P.; Amaryan, M.; Anghinolfi, M.; Ball, J.; Battaglieri, M.; Batourine, V.; Bedlinskiy, I.; Bellis, M.; Biselli, A. S.; Bookwalter, C.; Branford, D.; Briscoe, W. J.; Brooks, W. K.; Burkert, V. D.; Careccia, S. L.; Carman, D. S.; Cole, P. L.; Collins, P.; Crede, V.; D'Angelo, A.; Daniel, A.; Dashyan, N.; De Vita, R.; De Sanctis, E.; Deur, A.; Dey, B.; Dhamija, S.; Djalali, C.; Doughty, D.; Dupre, R.; Egiyan, H.; El Alaoui, A.; Eugenio, P.; Fegan, S.; Gabrielyan, M. Y.; Gevorgyan, N.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Goetz, J. T.; Gohn, W.; Gothe, R. W.; Graham, L.; Griffioen, K. A.; Guidal, M.; Guo, L.; Hafidi, K.; Hakobyan, H.; Hanretty, C.; Hassall, N.; Holtrop, M.; Ilieva, Y.; Ireland, D. G.; Jawalkar, S. S.; Jo, H. S.; Joo, K.; Keller, D.; Khandaker, M.; Khetarpal, P.; Kim, A.; Kim, W.; Klein, A.; Klein, F. J.; Konczykowski, P.; Kubarovsky, V.; Kuleshov, S. V.; Kuznetsov, V.; Livingston, K.; Martinez, D.; Mayer, M.; McAndrew, J.; McCracken, M. E.; McKinnon, B.; Meyer, C. A.; Mikhailov, K.; Mineeva, T.; Mirazita, M.; Mokeev, V.; Moreno, B.; Moriya, K.; Morrison, B.; Moutarde, H.; Munevar, E.; Nadel-Turonski, P.; Ni, A.; Niccolai, S.; Niculescu, I.; Niroula, M. R.; Osipenko, M.; Ostrovidov, A. I.; Paremuzyan, R.; Park, K.; Park, S.; Pereira, S. Anefalos; Pisano, S.; Pogorelko, O.; Pozdniakov, S.; Price, J. W.; Procureur, S.; Protopopescu, D.; Ricco, G.; Ripani, M.; Ritchie, B. G.; Rosner, G.; Rossi, P.; Sabatié, F.; Saini, M. S.; Salgado, C.; Schott, D.; Schumacher, R. A.; Seder, E.; Seraydaryan, H.; Sharabian, Y. G.; Smith, E. S.; Smith, G. D.; Sober, D. I.; Sokhan, D.; Stepanyan, S. S.; Stoler, P.; Strakovsky, I. I.; Strauch, S.; Taiuti, M.; Taylor, C. E.; Tkachenko, S.; Ungaro, M.; Vernarsky, B.; Vineyard, M. F.; Voutier, E.; Weinstein, L. B.; Weygand, D. P.; Wood, M. H.; Zachariou, N.; Zana, L.; Zhang, J.; Zhao, B.; Zhao, Z. W.

    2011-01-05

    In this report, we measure the differential cross section on $\\phi$-meson photoproduction from deuterium near the production threshold for a proton using the CLAS detector and a tagged-photon beam in Hall B at Jefferson Lab. The measurement was carried out by a triple coincidence detection of a proton, $K^+$ and $K^-$ near the theoretical production threshold of 1.57 GeV. Moreover, the extracted differential cross sections $\\frac{d\\sigma}{dt}$ for the initial photon energy from 1.65-1.75 GeV are consistent with predictions based on a quasifree mechanism. Ultimately, this experiment establishes a baseline for a future experimental search for an exotic $\\phi$-N bound state from heavier nuclear targets utilizing subthreshold/near-threshold production of $\\phi$ mesons.

  18. Near-threshold photoproduction of Φ mesons from deuterium

    DOE PAGESBeta

    Qian, X.; Chen, W.; Gao, H.; Hicks, K.; Kramer, K.; Laget, J. M.; Mibe, T.; Qiang, Y.; Stepanyan, S.; Tedeschi, D. J.; et al

    2011-01-05

    In this report, we measure the differential cross section onmore » $$\\phi$$-meson photoproduction from deuterium near the production threshold for a proton using the CLAS detector and a tagged-photon beam in Hall B at Jefferson Lab. The measurement was carried out by a triple coincidence detection of a proton, $K^+$ and $K^-$ near the theoretical production threshold of 1.57 GeV. Moreover, the extracted differential cross sections $$\\frac{d\\sigma}{dt}$$ for the initial photon energy from 1.65-1.75 GeV are consistent with predictions based on a quasifree mechanism. Ultimately, this experiment establishes a baseline for a future experimental search for an exotic $$\\phi$$-N bound state from heavier nuclear targets utilizing subthreshold/near-threshold production of $$\\phi$$ mesons.« less

  19. Photoproduction of the ω meson on the proton near threshold

    NASA Astrophysics Data System (ADS)

    Strakovsky, I. I.; Prakhov, S.; Azimov, Ya. I.; Aguar-Bartolomé, P.; Annand, J. R. M.; Arends, H. J.; Bantawa, K.; Beck, R.; Bekrenev, V.; Berghäuser, H.; Braghieri, A.; Briscoe, W. J.; Brudvik, J.; Cherepnya, S.; Codling, R. F. B.; Collicott, C.; Costanza, S.; Demissie, B. T.; Downie, E. J.; Drexler, P.; Fil'kov, L. V.; Glazier, D. I.; Gregor, R.; Hamilton, D. J.; Heid, E.; Hornidge, D.; Jaegle, I.; Jahn, O.; Jude, T. C.; Kashevarov, V. L.; Keshelashvili, I.; Kondratiev, R.; Korolija, M.; Kotulla, M.; Koulbardis, A.; Kruglov, S.; Krusche, B.; Lisin, V.; Livingston, K.; MacGregor, I. J. D.; Maghrbi, Y.; Manley, D. M.; Marinides, Z.; McGeorge, J. C.; McNicoll, E. F.; Mekterovic, D.; Metag, V.; Middleton, D. G.; Mushkarenkov, A.; Nefkens, B. M. K.; Nikolaev, A.; Novotny, R.; Ortega, H.; Ostrick, M.; Otte, P. B.; Oussena, B.; Pedroni, P.; Pheron, F.; Polonski, A.; Robinson, J.; Rosner, G.; Rostomyan, T.; Schumann, S.; Sikora, M. H.; Starostin, A.; Supek, I.; Taragin, M. F.; Tarbert, C. M.; Thiel, M.; Thomas, A.; Unverzagt, M.; Watts, D. P.; Werthmüller, D.; Zehr, F.; A2 Collaboration at MAMI

    2015-04-01

    An experimental study of ω photoproduction on the proton was conducted by using the Crystal Ball and TAPS multiphoton spectrometers together with the photon tagging facility at the Mainz Microtron MAMI. The γ p →ω p differential cross sections are measured from threshold to the incident-photon energy Eγ=1.40 GeV (W =1.87 GeV for the center-of-mass energy) with 15-MeV binning in Eγ and full production-angle coverage. The quality of the present data near threshold gives access to a variety of interesting physics aspects. As an example, an estimation of the ω N scattering length αω p is provided.

  20. NN-->NNπ reaction near threshold in a covariant one-boson-exchange model

    NASA Astrophysics Data System (ADS)

    Shyam, R.; Mosel, U.

    1998-04-01

    We calculate the cross sections for the p(p,nπ+)p and p(p,pπ0)p reactions for proton beam energies near threshold in a covariant one-boson-exchange model, which incorporates the exchange of π, ρ, σ and ω mesons, treats both nucleon and delta isobar as intermediate states. The final state interaction effects are included within the Watson's theory. Within this model the ω and σ meson exchange terms contribute significantly at these energies, which, along with other meson exchanges, make it possible to reproduce the available experimental data for the total as well as differential cross sections for both the reactions. The cross sections at beam energies <=300 MeV are found to be almost free from the contributions of the Δ isobar excitation.

  1. Dynamics of strangeness production in heavy-ion collisions near threshold energies

    SciTech Connect

    Feng Zhaoqing; Jin Genming

    2010-11-15

    Within the framework of the improved isospin-dependent quantum molecular dynamics (ImIQMD) model, the dynamics of strangeness (K{sup 0,+}, {Lambda}, and {Sigma}{sup -,0,+}) production in heavy-ion collisions near threshold energies is investigated systematically, with the strange particles considered to be produced mainly by inelastic collisions of baryon-baryon and pion-baryon. Collisions in the region of suprasaturation densities of the dense baryonic matter formed in heavy-ion collisions dominate the yields of strangeness production. Total multiplicities as functions of incident energies and collision centralities are calculated with the Skyrme parameter SLy6. The excitation function of strangeness production is analyzed and also compared with the KaoS data for K{sup +} production in the reactions {sup 12}C+{sup 12}C and {sup 197}Au+{sup 197}Au.

  2. Near-Threshold, Vibrationally-Resolved Photoionization of Molecular Nitrogen

    NASA Astrophysics Data System (ADS)

    Vangyseghem, Gaetan; Gorczyca, Thomas; Ballance, Connor

    2016-05-01

    Photoionization of molecular nitrogen N2 is investigated near the first ionization threshold using an R-matrix, multi-channel quantum defect theory (MQDT) approach. Building on an existing fixed-nuclei R-matrix photoionization model, which, in turn, is built on the UKRmol suite of codes, photoionization cross sections, as well as scattering and dipole matrices, are computed in the Born-Oppenheimer approximation. By varying the internuclear separation, potential energy curves have been constructed for the N2 and N 2 + states and compared to quantum chemistry calculations. Using these fixed-nuclei potential energy curves, and corresponding vibronic eigenenergies and eigenfunctions, a frame transformation is enacted on the fixed-nuclei scattering and dipole matrices, allowing for the calculation of vibrationally-resolved photoionization cross sections. The resultant photoionization cross sections are compared to high-resolution experimental data near threshold, a region complicated by multiple vibrationally-resolved, interacting Rydberg series.

  3. Near-threshold photodetachment of heavy alkali-metal anions

    SciTech Connect

    Bahrim, C.; Thumm, U.; Khuskivadze, A.A.; Fabrikant, I.I.

    2002-11-01

    We calculate near-threshold photodetachment cross sections for Rb{sup -}, Cs{sup -}, and Fr{sup -} using the Pauli equation method with a model potential describing the effective electron-atom interaction. Parameters of the model potential are fitted to reproduce ab initio scattering phase shifts obtained from Dirac R-matrix calculations. Special care is taken to formulate the boundary conditions near the atomic nucleus for solving the Pauli equation, based on the analytic solution of the Dirac equation for a Coulomb potential. We find a {sup 3}P{sub 1}{sup o} resonance contribution to the photodetachment cross section of Rb{sup -}, Cs{sup -}, and Fr{sup -} ions. Our calculated total photodetachment cross sections for Cs agree with experiments after tuning the resonance position by 2.4 meV. For Rb{sup -} and Fr{sup -} the resonance contribution is much smaller than for Cs. We therefore also provide angle-differential cross sections and asymmetry parameters which are much more sensitive to the resonant contribution than total cross sections.

  4. Detection of Near-Threshold Sounds is Independent of EEG Phase in Common Frequency Bands

    PubMed Central

    Zoefel, Benedikt; Heil, Peter

    2013-01-01

    Low-frequency oscillations in the electroencephalogram (EEG) are thought to reflect periodic excitability changes of large neural networks. Consistent with this notion, detection probability of near-threshold somatosensory, visual, and auditory targets has been reported to co-vary with the phase of oscillations in the EEG. In audition, entrainment of δ-oscillations to the periodic occurrence of sounds has been suggested to function as a mechanism of attentional selection. Here, we examine in humans whether the detection of brief near-threshold sounds in quiet depends on the phase of EEG oscillations. When stimuli were presented at irregular intervals, we did not find a systematic relationship between detection probability and phase. When stimuli were presented at regular intervals (2-s), reaction times were significantly shorter and we observed phase entrainment of EEG oscillations corresponding to the frequency of stimulus presentation (0.5 Hz), revealing an adjustment of the system to the regular stimulation. The amplitude of the entrained oscillation was higher for hits than for misses, suggesting a link between entrainment and stimulus detection. However, detection was independent of phase at frequencies ≥1 Hz. Furthermore, we show that when the data are analyzed using acausal, though common, algorithms, an apparent “entrainment” of the δ-phase to presented stimuli emerges and detection probability appears to depend on δ-phase, similar to reports in the literature. We show that these effects are artifacts from phase distortion at stimulus onset by contamination with the event-related potential, which differs markedly for hits and misses. This highlights the need to carefully deal with this common problem, since otherwise it might bias and mislead this exciting field of research. PMID:23717293

  5. Accurate calculations of bound rovibrational states for argon trimer

    SciTech Connect

    Brandon, Drew; Poirier, Bill

    2014-07-21

    This work presents a comprehensive quantum dynamics calculation of the bound rovibrational eigenstates of argon trimer (Ar{sub 3}), using the ScalIT suite of parallel codes. The Ar{sub 3} rovibrational energy levels are computed to a very high level of accuracy (10{sup −3} cm{sup −1} or better), and up to the highest rotational and vibrational excitations for which bound states exist. For many of these rovibrational states, wavefunctions are also computed. Rare gas clusters such as Ar{sub 3} are interesting because the interatomic interactions manifest through long-range van der Waals forces, rather than through covalent chemical bonding. As a consequence, they exhibit strong Coriolis coupling between the rotational and vibrational degrees of freedom, as well as highly delocalized states, all of which renders accurate quantum dynamical calculation difficult. Moreover, with its (comparatively) deep potential well and heavy masses, Ar{sub 3} is an especially challenging rare gas trimer case. There are a great many rovibrational eigenstates to compute, and a very high density of states. Consequently, very few previous rovibrational state calculations for Ar{sub 3} may be found in the current literature—and only for the lowest-lying rotational excitations.

  6. Accurate calculations of bound rovibrational states for argon trimer.

    PubMed

    Brandon, Drew; Poirier, Bill

    2014-07-21

    This work presents a comprehensive quantum dynamics calculation of the bound rovibrational eigenstates of argon trimer (Ar3), using the ScalIT suite of parallel codes. The Ar3 rovibrational energy levels are computed to a very high level of accuracy (10(-3) cm(-1) or better), and up to the highest rotational and vibrational excitations for which bound states exist. For many of these rovibrational states, wavefunctions are also computed. Rare gas clusters such as Ar3 are interesting because the interatomic interactions manifest through long-range van der Waals forces, rather than through covalent chemical bonding. As a consequence, they exhibit strong Coriolis coupling between the rotational and vibrational degrees of freedom, as well as highly delocalized states, all of which renders accurate quantum dynamical calculation difficult. Moreover, with its (comparatively) deep potential well and heavy masses, Ar3 is an especially challenging rare gas trimer case. There are a great many rovibrational eigenstates to compute, and a very high density of states. Consequently, very few previous rovibrational state calculations for Ar3 may be found in the current literature-and only for the lowest-lying rotational excitations. PMID:25053315

  7. Rovibrationally resolved photodissociation of SH+

    NASA Astrophysics Data System (ADS)

    McMillan, E. C.; Shen, G.; McCann, J. F.; McLaughlin, B. M.; Stancil, P. C.

    2016-04-01

    Photodissociation cross sections for the SH+ radical are computed from all rovibrational (RV) levels of the ground electronic state {{X}}{}3{{{Σ }}}- for wavelengths from threshold to 500 Å. The five electronic transitions, 2{}3{{{Σ }}}- ≤ftarrow {{X}}{}3{{{Σ }}}-,3{}3{{{Σ }}}- ≤ftarrow {{X}}{}3{{{Σ }}}-, A{}3{{\\Pi }} ≤ftarrow {{X}}{}3{{{Σ }}}-,2{}3{{\\Pi }} ≤ftarrow {{X}}{}3{{{Σ }}}-, and 3{}3{{\\Pi }} ≤ftarrow {{X}}{}3{{{Σ }}}-, are treated with a fully quantum–mechanical two-state model, i.e. nonadiabatic couplings between excited states were not included. The photodissociation calculations incorporate adiabatic potentials and transition dipole moment functions computed in the multireference configuration interaction approach along with the Davidson correction (MRCI+Q), but adjusted to match available experimental molecular data and asymptotic atomic limits. Local thermodynamic equilibrium (LTE) photodissociation cross sections were computed which assume a Boltzmann distribution of RV levels in the {{X}}{}3{{{Σ }}}- molecular state of the SH+ cation. The LTE cross sections are presented for temperatures in the range 1000–10 000 K. Applications of the current photodissociation cross sections to interstellar gas, photon-dominated regions, and stellar atmospheres are briefly discussed.

  8. Accelerated Near-Threshold Fatigue Crack Growth Behavior of an Aluminum Powder Metallurgy Alloy

    NASA Technical Reports Server (NTRS)

    Piascik, Robert S.; Newman, John A.

    2002-01-01

    Fatigue crack growth (FCG) research conducted in the near threshold regime has identified a room temperature creep crack growth damage mechanism for a fine grain powder metallurgy (PM) aluminum alloy (8009). At very low DK, an abrupt acceleration in room temperature FCG rate occurs at high stress ratio (R = Kmin/Kmax). The near threshold accelerated FCG rates are exacerbated by increased levels of Kmax (Kmax less than 0.4 KIC). Detailed fractographic analysis correlates accelerated FCG with the formation of crack-tip process zone micro-void damage. Experimental results show that the near threshold and Kmax influenced accelerated crack growth is time and temperature dependent.

  9. Critical nonlinear phenomena for kinetic instabilities near threshold

    SciTech Connect

    Breizman, B.N.; Berk, H.L.; Pekker, M.S.; Porcelli, F.; Stupakov, G.V.; Wong, K.L.

    1996-12-01

    A universal integral equation has been derived and solved for the nonlinear evolution of collective modes driven by kinetic wave particle resonances just above the threshold for instability. The dominant nonlinearity stems from the dynamics of resonant particles which can be treated perturbatively near the marginal state of the system. With a resonant particle source and classical relaxation processes included, the new equation allows the determination of conditions for a soft nonlinear regime, where the saturation level is proportional to the increment above threshold, or a hard nonlinear regime, where the saturation level is independent of the closeness to threshold. It has been found, both analytically and numerically, that in the hard regime the system exhibits explosive behavior and rapid oscillations of the mode amplitude. When the kinetic response is a requirement for the existence of the mode, this explosive behavior is accompanied by frequency chirping. The universality of the approach suggests that the theory applies to many types of resonant particle driven instabilities, and several specific cases, viz. energetic particle driven Alfven wave excitation, the fishbone oscillation, and a collective mode in particle accelerators, are discussed.

  10. Near-threshold Ps(n=2)-p scattering

    NASA Astrophysics Data System (ADS)

    Fabrikant, Ilya; Bray, Igor

    2016-05-01

    We study the threshold behavior of elastic and inelastic collisions of the excited positronium (Ps) atom with the proton using the theory developed by Gailitis. We show that partial cross sections for elastic and quasielastic processes exhibit pronounced oscillations above the threshold and diverge as 1 / E where E is the collision energy. This behavior is limited from below by the energy equal to the relativistic splitting between degenerate Ps states. Ab initio close coupling calculations are in excellent agreement with the results of the threshold theory. The oscillations almost completely disappear in the total (summed over partial waves) cross sections. However, dipole-supported resonances appear in inelastic processes, in particular in the important process Ps(nl) + p --> H(n'l') +e+ below higher-energy thresholds. Above thresholds these cross sections don't exhibit oscillations but have the 1 / E divergence in an exothermic case. These results are important for current attempts to produce antihydrogen in a similar charge-conjugated reaction Ps(nl) + p --> H (n'l') +e- . Supported by the US National Science Foundation.

  11. Near-threshold electron-impact doubly differential cross sections for the ionization of argon and krypton

    SciTech Connect

    Yates, Brent R.; Khakoo, Murtadha A.

    2011-04-15

    We present normalized doubly differential cross sections (DDCS's) for the near-threshold, electron-impact single ionization of argon and krypton, similar to those taken earlier for Ne and Xe [Yates et al., J. Phys. B 42, 095206 (2009)]. The Ar measurements were taken at incident energies of 17, 18, 20, and 30 eV while the Kr measurements were taken at 15, 16, 17.5, and 20 eV. The DDCS scattering angles range from 15 deg. to 120 deg. The differential data are initially normalized to available experimental cross sections for excitation of the ground np{sup 6} to the np{sup 5}(n+1)s excited states of the noble gas and, after integration, to well-established experimental total ionization cross sections of Rapp and Englander-Golden [J. Chem. Phys. 43, 1464 (1965)].

  12. Exploration of the origin of anomalous dependence for near-threshold harmonics in {{\\rm{H}}}_{2}^{+} on the ellipticity of driving laser fields

    NASA Astrophysics Data System (ADS)

    Nasiri Avanaki, K.; Telnov, Dmitry A.; Chu, Shih-I.

    2016-06-01

    The anomalous dependence of near-threshold harmonics in the {{{H}}}2+ molecular ion on the ellipticity of the driving near-infrared laser field is studied theoretically based on accurate solution of the time-dependent Schrödinger equation in prolate spheroidal coordinates with the help of the generalized pseudospectral method. For these harmonics, the maximum radiation energy corresponds to a non-zero ellipticity of the driving field. Our analysis reveals that the origin of the phenomenon lies in the near-resonant excitation of π-symmetry molecular orbitals. The excited states responsible for the anomalous ellipticity dependence of different near-threshold harmonics are identified. The effect is confirmed at the equilibrium internuclear separation R = 2 a.u. as well as for stretched molecules at R = 3 a.u.

  13. A Near-Threshold Shape Resonance in the Valence-Shell Photoabsorption of Linear Alkynes.

    PubMed

    Jacovella, U; Holland, D M P; Boyé-Péronne, S; Gans, Bérenger; de Oliveira, N; Ito, K; Joyeux, D; Archer, L E; Lucchese, R R; Xu, Hong; Pratt, S T

    2015-12-17

    The room-temperature photoabsorption spectra of a number of linear alkynes with internal triple bonds (e.g., 2-butyne, 2-pentyne, and 2- and 3-hexyne) show similar resonances just above the lowest ionization threshold of the neutral molecules. These features result in a substantial enhancement of the photoabsorption cross sections relative to the cross sections of alkynes with terminal triple bonds (e.g., propyne, 1-butyne, 1-pentyne, ...). Based on earlier work on 2-butyne [ Xu et al., J. Chem. Phys. 2012, 136, 154303 ], these features are assigned to excitation from the neutral highest occupied molecular orbital (HOMO) to a shape resonance with g (l = 4) character and approximate π symmetry. This generic behavior results from the similarity of the HOMOs in all internal alkynes, as well as the similarity of the corresponding gπ virtual orbital in the continuum. Theoretical calculations of the absorption spectrum above the ionization threshold for the 2- and 3-alkynes show the presence of a shape resonance when the coupling between the two degenerate or nearly degenerate π channels is included, with a dominant contribution from l = 4. These calculations thus confirm the qualitative arguments for the importance of the l = 4 continuum near threshold for internal alkynes, which should also apply to other linear internal alkynes and alkynyl radicals. The 1-alkynes do not have such high partial waves present in the shape resonance. The lower l partial waves in these systems are consistent with the broader features observed in the corresponding spectra. PMID:26469080

  14. Combined analysis of the K+K- interaction using near-threshold pp→ppK+K- data

    NASA Astrophysics Data System (ADS)

    Silarski, M.; Moskal, P.

    2013-08-01

    The K+K- final state interaction was investigated based on both the K+K- invariant mass distributions measured at excess energies of Q=10 and 28 MeV and the near threshold excitation function for the pp→ppK+K- reaction. The K+K- final state enhancement factor was parametrized using the effective range expansion. The effective range of the K+K- interaction was estimated to be Re(bK+K-)=-0.1±0.4stat±0.3sysfm and Im(bK+K-)=1.2-0.2stat-0.0sys+0.1stat+0.2sysfm, and the determined real and imaginary parts of the K+K- scattering length amount to Re(aK+K-)=8.0-4.0stat+6.0statfm and Im(aK+K-)=0.0-5.0stat+20.0statfm.

  15. Unimolecular dissociation of CH 3SH + near threshold: A theoretical study

    NASA Astrophysics Data System (ADS)

    Choe, Joong Chul

    2006-04-01

    The unimolecular dissociation of methanethiol cation (CH 3SH +, 1) has been investigated theoretically. Ab initio and Gaussian-2 theory calculations have been performed to obtain the potential energy surface (PES) for loss of H and H 2 from 1. On the basis of the PES obtained, the relative abundances of the two channels near threshold have been calculated by Rice-Ramsperger-Kassel-Marcus modeling. The calculated result agrees with the previous experimental one, suggesting that the dissociation occurs statistically near threshold on the ground electronic state.

  16. Satellite Band in the Rovibrational Spectrum of CO{sub 2} in Helium Droplets

    SciTech Connect

    Hoshina, Hiromichi; Slipchenko, Mikhail N.; Kuyanov, Kirill E.; Vilesov, Andrey F.; Lucrezi, Jacob

    2005-05-20

    Pulsed infrared ({nu}{approx_equal}2350 cm{sup -1}) laser excitation spectra of CO{sub 2} molecules embedded in helium droplets are reported. The spectra exhibit a sharp R(0) rovibrational line accompanied by a weak broader ({delta}{nu}{approx_equal}10 cm{sup -1}) satellite band, which is shifted by 14 cm{sup -1} towards higher frequencies. We assign this satellite band to a simultaneous rovibrational excitation of a molecule and its helium solvation shell. The results are rationalized within a model, which includes coupling of the rotational states of a molecule and a ring of He atoms.

  17. Rotational And Rovibrational Energy Transfer In Electron Collisions With Molecules

    NASA Technical Reports Server (NTRS)

    Thuemmel, Helmar T.; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Air flows around a hypervelocity reentry vehicle undergo dissociation, rovibrational excitation and ionization. More specifically the air, initially 80% N2 and 20% O2, in the shock layer consists of species such as N, O, N2, O2, NO, N+, O+, N+, O+, NO+ and 2 free electrons. It was pointed out in multi temperature models'' that the temperature of the rotational energy modes and the gas-kinetic translational temperature are quickly equilibrated by a few collisions and rise rapidly to high temperatures as 50000K before falling off to equilibrium value of 10000K. Contrary, the electronic and vibrational temperatures state energy distributions remain low (less than 15000K) because of the slow equilibration. Electron vibrational energy transfer is thought to play a crucial role in such a ionizing flow regime since chemical reaction rates and dissociation depend strongly on the vibrational temperatures. Modeling of these flowfields in principle require the rovibrational excitation and de-excitation cross section data for average electron energies from threshold up to several eV (leV=11605.4 K). In this lecture we focus on theoretical description of rotational effects i.e. energy transfer of electrons to molecules such that the molecular rotational (vojo goes to voj) or vibrational and rotational (v(sub 0)j(sub 0) goes to vj) states are changed. Excitation and de-excitation of electronic states was discussed in a previous talk at this conference.

  18. Near threshold enhancement of the p p-bar mass spectrum in J/Psi decay

    SciTech Connect

    A. Sibirtsev; J. Haidenbauer; S. Krewald; Ulf-G. Meissner; A.W. Thomas

    2004-12-01

    We investigate the nature of the near-threshold enhancement in the p {bar p} invariant mass spectrum of the reaction J/{Psi} {yields} {gamma} p {bar p} reported recently by the BES Collaboration. Using the Juelich N {bar N} model we show that the mass dependence of the p {bar p} spectrum close to the threshold can be reproduced by the S-wave p {bar p} final state interaction in the isospin I=1 state within the Watson-Migdal approach. However, because of our poor knowledge of the N {bar N} interaction near threshold and of the J/{Psi} {yields} {gamma} p {bar p} reaction mechanism and in view of the controversial situation in the decay J/{Psi} {yields} {pi}{sup 0} p {bar p}, where no obvious signs of a p {bar p} final state interaction are seen, explanations other than final state interactions cannot be ruled out at the present stage.

  19. New method to evaluate the 7Li(p, n)7Be reaction near threshold

    NASA Astrophysics Data System (ADS)

    Herrera, María S.; Moreno, Gustavo A.; Kreiner, Andrés J.

    2015-04-01

    In this work a complete description of the 7Li(p, n)7Be reaction near threshold is given using center-of-mass and relative coordinates. It is shown that this standard approach, not used before in this context, leads to a simple mathematical representation which gives easy access to all relevant quantities in the reaction and allows a precise numerical implementation. It also allows in a simple way to include proton beam-energy spread affects. The method, implemented as a C++ code, was validated both with numerical and experimental data finding a good agreement. This tool is also used here to analyze scattered published measurements such as (p, n) cross sections, differential and total neutron yields for thick targets. Using these data we derive a consistent set of parameters to evaluate neutron production near threshold. Sensitivity of the results to data uncertainty and the possibility of incorporating new measurements are also discussed.

  20. Near-threshold photoelectron spectrum in resonant two-photon ionization of atoms

    SciTech Connect

    Raczyn-acute-accentski, A.; Zaremba, J.

    1987-11-15

    The near-threshold photoelectron spectrum in a resonant two-photon ionization process is investigated using a nonperturbative method. The hydrogen atom is represented by a realistic model including an infinite number of Rydberg states converging at the threshold. When the threshold is crossed a typical two-peak structure of the spectrum is modified by cutting off part of the spectrum which may include one or even two peaks.

  1. Near-threshold boson pair production in the model of smeared-mass unstable particles

    SciTech Connect

    Kuksa, V. I.; Pasechnik, R. S.

    2010-09-15

    Near-threshold production of boson pairs is considered within the framework of the model of unstable particles with smeared mass. We describe the principal aspects of the model and consider the strategy of calculations including the radiative corrections. The results of calculations are in good agreement with LEP II data and Monte-Carlo simulations. Suggested approach significantly simplifies calculations with respect to the standard perturbative one.

  2. Resonances in near-threshold x-ray photoabsorption of inner shells

    SciTech Connect

    Del Grande, N.K.; Tirsell, K.G.; Schneider, M.B.; Garrett, R.F.; Kneedler, E.M.; Manson, S.T.

    1987-08-24

    Synchrotron radiation measurements of near-threshold and broad-range (20 eV - 3 keV) absolute photoabsorption cross sections were made at the Brookhaven National Laboratory (NSLS) and at Stanford (SSRL). Transmission data for well-characterized multilayer foils provided absolute cross sections with 10% overall uncertainties and better than 0.2% energy resolution. Several examples of our results are presented.

  3. Analyses of Fatigue Crack Growth and Closure Near Threshold Conditions for Large-Crack Behavior

    NASA Technical Reports Server (NTRS)

    Newman, J. C., Jr.

    1999-01-01

    A plasticity-induced crack-closure model was used to study fatigue crack growth and closure in thin 2024-T3 aluminum alloy under constant-R and constant-K(sub max) threshold testing procedures. Two methods of calculating crack-opening stresses were compared. One method was based on a contact-K analyses and the other on crack-opening-displacement (COD) analyses. These methods gave nearly identical results under constant-amplitude loading, but under threshold simulations the contact-K analyses gave lower opening stresses than the contact COD method. Crack-growth predictions tend to support the use of contact-K analyses. Crack-growth simulations showed that remote closure can cause a rapid rise in opening stresses in the near threshold regime for low-constraint and high applied stress levels. Under low applied stress levels and high constraint, a rise in opening stresses was not observed near threshold conditions. But crack-tip-opening displacement (CTOD) were of the order of measured oxide thicknesses in the 2024 alloy under constant-R simulations. In contrast, under constant-K(sub max) testing the CTOD near threshold conditions were an order-of-magnitude larger than measured oxide thicknesses. Residual-plastic deformations under both constant-R and constant-K(sub max) threshold simulations were several times larger than the expected oxide thicknesses. Thus, residual-plastic deformations, in addition to oxide and roughness, play an integral part in threshold development.

  4. Calculation of fully differential cross sections for the near threshold double ionization of helium atoms

    NASA Astrophysics Data System (ADS)

    Singh, Prithvi; Purohit, Ghanshyam; Dorn, Alexander; Ren, Xueguang; Patidar, Vinod

    2016-01-01

    Fully differential cross sectional (FDCS) results are reported for the electron-impact double ionization of helium atoms at 5 and 27 eV excess energy. The present attempt to calculate the FDCS in the second Born approximation and treating the postcollision interaction is helpful to analyze the measurements of Ren et al (2008 Phys. Rev. Lett. 101 093201) and Durr et al (2007 Phys. Rev. Lett. 98 193201). The second-order processes and postcollision interaction have been found to be significant in describing the trends of the FDCS. More theoretical effort is required to describe the collision dynamics of electron-impact double ionization of helium atoms at near threshold.

  5. Analytical and Experimental Study of Near-Threshold Interactions Between Crack Closure Mechanisms

    NASA Technical Reports Server (NTRS)

    Newman, John A.; Riddell, William T.; Piascik, Robert S.

    2003-01-01

    The results of an analytical closure model that considers contributions and interactions between plasticity-, roughness-, and oxide-induced crack closure mechanisms are presented and compared with experimental data. The analytical model is shown to provide a good description of the combined influences of crack roughness, oxide debris, and plasticity in the near-threshold regime. Furthermore, analytical results indicate that closure mechanisms interact in a non-linear manner such that the total amount of closure is not the sum of closure contributions for each mechanism.

  6. Morphological study of near threshold fatigue crack growth in a coarse grain aluminum alloy

    NASA Technical Reports Server (NTRS)

    Maurer, Gerhard; Liu, H. W.

    1984-01-01

    Fatigue crack propagation in the near-threshold region has been studied in coarse grain Al 7029 alloy. Over eighty percent of the crack surfaces are planar areas parallel to either 100-oriented or 111-oriented planes. The 100-plane crack surfaces show 'pine tree' morphological features formed by slip on two sets of intersecting planes. The 111-plane crack surfaces were planar and shiny. They were formed primarily by slip on a single dominant 111-oriented slip plane with sparse and very light secondary slip markings. Crack growth rates were measured and correlated with Delta-K.

  7. Lattice study of (D¯ 1D*)± near-threshold scattering

    NASA Astrophysics Data System (ADS)

    Chen, Ting; Chen, Ying; Gong, Ming; Lei, Yu-Hong; Li, Ning; Liu, Chuan; Liu, Yu-Bin; Liu, Zhao-Feng; Ma, Jian-Ping; Wang, Zhan-Lin; Zhang, Jian-Bo; Clqcd Collaboration

    2016-06-01

    In this exploratory lattice study, low-energy near threshold scattering of the (D¯1D*)± meson system is analyzed using lattice QCD with Nf=2 twisted mass fermion configurations. Both s-wave (JP=0-) and p-wave (JP=1+) channels are investigated. It is found that the interaction between the two charmed mesons is attractive near the threshold in both channels. This calculation provides some hints in the searching of resonances or bound states around the threshold of (D¯1D*)± system.

  8. Angular distributions in J/{psi}({rho}{sup 0},{omega}) states near threshold

    SciTech Connect

    Rosner, Jonathan L.

    2004-11-01

    A resonance X(3872), first observed in the decays B{yields}KX, has been seen to decay to J/{psi}{pi}{sup +}{pi}{sup -}. The {pi}{sup +}{pi}{sup -} mass spectrum peaks near its kinematic upper limit, prompting speculation that the dipion system may be in a {rho}{sup 0}. The decay X(3872){yields}J/{psi}{omega} also has been observed. The reaction {gamma}{gamma}{yields}J/{psi}{pi}{sup +}{pi}{sup -} has been studied. Consequently, angular distributions in decays of J/{psi}({rho}{sup 0},{omega}) states near threshold are of interest, and results are presented.

  9. Near-Threshold Fatigue Crack Growth Behavior of Fine-Grain Nickel-Based Alloys

    NASA Technical Reports Server (NTRS)

    Newman, John A.; Piascik, Robert S.

    2003-01-01

    Constant-Kmax fatigue crack growth tests were performed on two finegrain nickel-base alloys Inconel 718 (DA) and Ren 95 to determine if these alloys exhibit near-threshold time-dependent crack growth behavior observed for fine-grain aluminum alloys in room-temperature laboratory air. Test results showed that increases in K(sub max) values resulted in increased crack growth rates, but no evidence of time-dependent crack growth was observed for either nickel-base alloy at room temperature.

  10. Influence of gaseous environments on rates of near-threshold fatigue crack propagation in nicrmov steel

    NASA Astrophysics Data System (ADS)

    Liaw, Peter K.; Hudak, S. J.; Donald, J. Keith

    1982-09-01

    The influence of hydrogen environment (448 kPa) on near-threshold fatigue crack propagation rates was examined in a 779 MPa yield strength NiCrMoV steel at 93 °C. An automatically decreasing and increasing stress intensity technique was employed to generate crack growth rates at three load ratios (R = 0.1, 0.5, and 0.8). Results show that the crack propagation rates in hydrogen are slower than those in air for levels of stress intensity range, ΔK, below about 12 MPa√m. The crack closure concept does not explain the slower crack growth rates in hydrogen than in air. Near-threshold growth rates appear to be controlled by the levels of residual moisture in the environments. In argon and air, the fracture morphology is transgranular, while in H2 the amount of intergranularity varies with ΔK and achieves a maximum when the cyclic plastic zone is approximately equal to the prior austenite grain size.

  11. OBSERVATION OF pbar {p}, pbar {Λ }, K-bar {Λ } NEAR-THRESHOLD ENHANCEMENT AT BES

    NASA Astrophysics Data System (ADS)

    Yang, Hongxun

    We observe a narrow enhancement near 2mp in the invariant mass spectrum of pbar {p} pairs from radiative J/ψ -> γ pbar {p} decays. In the case of S-wave fit, the peak mass is below 2mp at M=1859+3-10(stat)+5-25(syst)MeV and the total width is Γ<30MeV at the 90% confidence level. And we also find near-threshold enhancement in the invariant mass spectrum of pbar {Λ }+c.c. in J/ψ -> p K- bar {Λ }+c.c. decays. The mass is m=2075±12(stat)±5(syst)MeV and width is Γ=90±35(stat)±9(syst)MeV. A K- bar {Λ } near-threshold enhancement is also studied and it has m=1.50 1.65GeV, Γ=70 110MeV with BR(J/ψ -> pNX*) × BR(NX* -> KΛ ) ˜ 2 × 10-4.

  12. A resonance interpretation for the nonmonotonic behavior of the φ photoproduction cross section near threshold

    NASA Astrophysics Data System (ADS)

    Nan Yang, Shin; Kiswandhi, Alvin; Xie, Ju-Jun

    2011-10-01

    We study whether the nonmonotonic behavior found in the differential cross section of the φ-meson photoproduction near threshold can be described by a resonance. The resonant contribution is evaluated by using an effective Lagrangian approach. We find that, with the assumption of a JP = 3/2- resonance with mass of 2.10±0.03 GeV and width of 0.465±0.141 GeV, LEPS data can indeed be well described. The ratio of the helicity amplitudes A1/2/A3/2 calculated from the re-22 sulting coupling constants differs in sign from that of the known D13(2080). We further find that the addition of this postulated resonance can substantially improve the agreement between the existing theoretical predictions and the recent ω photoproduction data if a large value of the OZI evading parameter xOZI = 12 is assumed for the resonance.

  13. Study of Near-Threshold Fatigue Crack Propagation in Pipeline Steels in High Pressure Environments

    NASA Technical Reports Server (NTRS)

    Mitchell, M.

    1981-01-01

    Near threshold fatigue crack propagation in pipeline steels in high pressure environments was studied. The objective was to determine the level of threshold stress intensity for fatigue crack growth rate behavior in a high strength low alloy X60 pipeline-type steel. Complete results have been generated for gaseous hydrogen at ambient pressure, laboratory air at ambient pressure and approximately 60% relative humidity as well as vacuum of 0.000067 Pa ( 0.0000005 torr) at R-ratios = K(min)/K(max) of 0.1, 0.5, and 0.8. Fatigue crack growth rate behavior in gaseous hydrogen, methane, and methane plus 10 percent hydrogen at 6.89 MPa (100 psi) was determined.

  14. Finite-Width Effects in the Near-Threshold Zzz and Zww Production at Ilc

    NASA Astrophysics Data System (ADS)

    Pasechnik, Roman; Kuksa, Vladimir

    We calculate the cross-section of the near-threshold off-shell ZZZ and ZW+W- production at the International Linear Collider taking into account their instability and the principal part of next-to-leading order corrections. The calculations are performed in the framework of the model of unstable particles with smeared mass-shell. We show that the contribution of the finite Z/W and H widths (their instability) is large in the Higgs resonance range (about -24% and -18% for ZZZ and ZW+W-, respectively, at √ {s} = 300 GeV) and should be taken into account in the Higgs boson studies at the future International Linear Collider.

  15. Photon scattering on /sup 238/U and the interpretation of near-threshold photofission resonances

    SciTech Connect

    Birenbaum, Y.; Alarcon, R.; Hoblit, S.D.; Laszewski, R.M.; Nathan, A.M.

    1987-10-01

    Cross sections for photon elastic scattering have been measured for /sup 238/U between 4.8 and 6.4 MeV with an energy resolution of about 50 keV. These data have been used along with existing photofission data to infer the total photoabsorption cross section sigma/sub T/ and the fission transmission coefficient T/sub f/ below neutron threshold. We find that the inferred sigma/sub T/ varies smoothly with energy and generally follows the extrapolated tail of the giant dipole resonance, and that T/sub f/ shows a broad bump between 5.6 and 5.9 MeV. These results strongly support the contention that resonances seen in near-threshold photofission cross sections are due to the fission and not the photon channel .

  16. Radiative and rovibrational collisional relaxation of sodium dimer

    NASA Astrophysics Data System (ADS)

    Bayram, Burcin; Horton, Tim; McFarland, Jacob

    2016-05-01

    Radiative and rovibrational collisional relaxation of sodium dimer of the A1Σu+ (8,30) state have been measured by direct observation of the decay fluorescence. Sodium molecular vapor is created in a heatpipe oven at 600 K and excited using a 6-ns pulsed dye laser pumped by a Nd:YAG, operating at 532 nm. The preliminary lifetime measurement was done by directly acquiring lifetime data through boxcar averager from the stored oscilloscope trace of the fluorescence. Analysis of the exponential decay of the fluorescence allows us to obtain the radiative lifetime. By introducing the argon buffer gas and varying the pressure of the heatpipe, a collisional cross section between excited sodium dimer and ground state argon atom collision can be extracted using Stern-Volmer relation.

  17. Identifying the structure of near-threshold states from the line shape

    NASA Astrophysics Data System (ADS)

    Chen, Guo-Ying; Huo, Wen-Sheng; Zhao, Qiang

    2015-09-01

    We revisit the compositeness theorem proposed by Weinberg in an effective field theory (EFT) and explore criteria which are sensitive to the structure of S-wave threshold states. On a general basis, we show that the wave function renormalization constant Z, which is the probability of finding an elementary component in the wave function of a threshold state, can be explicitly introduced in the description of the threshold state. As an application of this EFT method, we describe the near-threshold line shape of the D*0D̅0 invariant mass spectrum in B→D*0D̅0K and determine a nonvanishing value of Z. It suggests that the X(3872) as a candidate of the D*0D̅0 molecule may still contain a small cc¯ core. This elementary component, on the one hand, explains its production in the B meson decay via a short-distance mechanism, and on the other hand, is correlated with the D*0D̅0 threshold enhancement observed in the D*0D̅0 invariant mass distributions. Meanwhile, we also show that if Z is non-zero, the near-threshold enhancement of the D*0D̅0 mass spectrum in the B decay will be driven by the short-distance production mechanism. Supported by National Natural Science Foundation of China (11147022, 11035006, 11305137), Chinese Academy of Sciences (KJCX2-EW-N01), Ministry of Science and Technology of China (2009CB825200), DFG and NSFC (11261130311) through funds provided to the Sino-German CRC 110 “Symmetries and the Emergence of Structure in QCD”, and Doctor Foundation of Xinjiang University (BS110104)

  18. ROVIBRATIONAL QUENCHING RATE COEFFICIENTS OF HD IN COLLISIONS WITH He

    SciTech Connect

    Nolte, J. L.; Stancil, P. C.; Lee, T.-G.; Balakrishnan, N.; Forrey, R. C. E-mail: stancil@physast.uga.edu E-mail: naduvala@unlv.nevada.edu

    2012-01-01

    Along with H{sub 2}, HD has been found to play an important role in the cooling of the primordial gas for the formation of the first stars and galaxies. It has also been observed in a variety of cool molecular astrophysical environments. The rate of cooling by HD molecules requires knowledge of collisional rate coefficients with the primary impactors, H, He, and H{sub 2}. To improve knowledge of the collisional properties of HD, we present rate coefficients for the He-HD collision system over a range of collision energies from 10{sup -5} to 5 Multiplication-Sign 10{sup 3} cm{sup -1}. Fully quantum mechanical scattering calculations were performed for initial HD rovibrational states of j = 0 and 1 for v = 0-17 which utilized accurate diatom rovibrational wave functions. Rate coefficients of all {Delta}v = 0, -1, and -2 transitions are reported. Significant discrepancies with previous calculations, which adopted a small basis and harmonic HD wave functions for excited vibrational levels, were found for the highest previously considered vibrational state of v = 3. Applications of the He-HD rate coefficients in various astrophysical environments are briefly discussed.

  19. Variability of Rotational Temperatures from Different OH Rovibrational Levels

    NASA Astrophysics Data System (ADS)

    Vimal, D. V.; Slanger, T. G.

    2011-12-01

    TThe Meinel band emission lines from rovibrationally excited OH in its electronic ground state in the nightglow are widely used as a diagnostic tool to investigate key mesospheric variables such as temperature, tides, and gravity waves. The OH rotational temperature has been extensively studied to ascertain both long- and short-term variability in the upper atmosphere. Current controversy in the literature regarding the possible variability of temperatures deduced from different OH rovibrational levels limits our ability to compare data from different sources. Researchers tend to use a monitoring vibrational level for OH Meinel bands that is most convenient for their instrument. Background sky spectra captured by astronomical instruments provide detailed records of optical emissions in the upper atmosphere. For this study we utilized existing sky spectra from the Keck telescopes in Mauna Kea and the Very Large Telescope in Chile for the OH Meinel bands bound by the extremes (υ = 3, 8). We compared these results with the temperatures deduced from the O2 0-1 Atmospheric band at 865 nm. This latter emission, emanating from a long-lived species, should represent the true kinetic temperature at the altitude of emission and therefore puts a cap on how high the temperature difference can be between the nominal OH altitude (87 km) and the 95-km altitude of the O2 emission. We present the results of our analysis and discuss the implications for mesospheric temperature retrievals from OH emissions. This work was supported by NSF grant ATM-0924781 from NSF CEDAR.

  20. Quantum Calculation of Inelastic CO Collisions with H. III. Rate Coefficients for Ro-vibrational Transitions

    NASA Astrophysics Data System (ADS)

    Song, L.; Balakrishnan, N.; Walker, K. M.; Stancil, P. C.; Thi, W. F.; Kamp, I.; van der Avoird, A.; Groenenboom, G. C.

    2015-11-01

    We present calculated rate coefficients for ro-vibrational transitions of CO in collisions with H atoms for a gas temperature range of 10 K ≤ T ≤ 3000 K, based on the recent three-dimensional ab initio H-CO interaction potential of Song et al. Rate coefficients for ro-vibrational v=1,j=0-30\\to v\\prime =0,j\\prime transitions were obtained from scattering cross sections previously computed with the close-coupling (CC) method by Song et al. Combining these with the rate coefficients for vibrational v=1-5\\to v\\prime \\lt v quenching obtained with the infinite-order sudden approximation, we propose a new extrapolation scheme that yields the rate coefficients for ro-vibrational v=2-5,j=0-30\\to v\\prime ,j\\prime de-excitation. Cross sections and rate coefficients for ro-vibrational v=2,j=0-30\\to v\\prime =1,j\\prime transitions calculated with the CC method confirm the effectiveness of this extrapolation scheme. Our calculated and extrapolated rates are very different from those that have been adopted in the modeling of many astrophysical environments. The current work provides the most comprehensive and accurate set of ro-vibrational de-excitation rate coefficients for the astrophysical modeling of the H-CO collision system. The application of the previously available and new data sets in astrophysical slab models shows that the line fluxes typically change by 20%-70% in high temperature environments (800 K) with an H/H2 ratio of 1; larger changes occur for lower temperatures.

  1. Reaction {pi}N {yields} {pi}{pi}N near threshold

    SciTech Connect

    Frlez, E.

    1993-11-01

    The LAMPF E1179 experiment used the {pi}{sup 0} spectrometer and an array of charged particle range counters to detect and record {pi}{sup +}{pi}{sup 0}, {pi}{sup 0}p, and {pi}{sup +}{pi}{sup 0}p coincidences following the reaction {pi}{sup +}p {yields} {pi}{sup 0}{pi}{sup +}p near threshold. The total cross sections for single pion production were measured at the incident pion kinetic energies 190, 200, 220, 240, and 260 MeV. Absolute normalizations were fixed by measuring {pi}{sup +}p elastic scattering at 260 MeV. A detailed analysis of the {pi}{sup 0} detection efficiency was performed using cosmic ray calibrations and pion single charge exchange measurements with a 30 MeV {pi}{sup {minus}} beam. All published data on {pi}N {yields} {pi}{pi}N, including our results, are simultaneously fitted to yield a common chiral symmetry breaking parameter {xi} ={minus}0.25{plus_minus}0.10. The threshold matrix element {vert_bar}{alpha}{sub 0}({pi}{sup 0}{pi}{sup +}p){vert_bar} determined by linear extrapolation yields the value of the s-wave isospin-2 {pi}{pi} scattering length {alpha}{sub 0}{sup 2}({pi}{pi}) = {minus}0.041{plus_minus}0.003 m{sub {pi}}{sup {minus}1}, within the framework of soft-pion theory.

  2. Quantitative prediction of perceptual decisions during near-threshold fear detection

    NASA Astrophysics Data System (ADS)

    Pessoa, Luiz; Padmala, Srikanth

    2005-04-01

    A fundamental goal of cognitive neuroscience is to explain how mental decisions originate from basic neural mechanisms. The goal of the present study was to investigate the neural correlates of perceptual decisions in the context of emotional perception. To probe this question, we investigated how fluctuations in functional MRI (fMRI) signals were correlated with behavioral choice during a near-threshold fear detection task. fMRI signals predicted behavioral choice independently of stimulus properties and task accuracy in a network of brain regions linked to emotional processing: posterior cingulate cortex, medial prefrontal cortex, right inferior frontal gyrus, and left insula. We quantified the link between fMRI signals and behavioral choice in a whole-brain analysis by determining choice probabilities by means of signal-detection theory methods. Our results demonstrate that voxel-wise fMRI signals can reliably predict behavioral choice in a quantitative fashion (choice probabilities ranged from 0.63 to 0.78) at levels comparable to neuronal data. We suggest that the conscious decision that a fearful face has been seen is represented across a network of interconnected brain regions that prepare the organism to appropriately handle emotionally challenging stimuli and that regulate the associated emotional response. decision making | emotion | functional MRI

  3. Influence of the Atomic Potential on Near-Threshold RABBITT Measurements

    NASA Astrophysics Data System (ADS)

    Kiesewetter, Dietrich; Schoun, Stephen; Camper, Antoine; Agostini, Pierre; Dimauro, Louis; Jones, Robert

    2015-05-01

    We have used the RABBITT technique [P. M. Paul et al., Science 292, 1689 (2001)] to study IR-induced continuum transitions involving near-threshold, XUV photoelectrons from He, Ne, and Ar atoms. Energy exchange between ionized electrons and intense oscillating fields plays an essential role in many strong field physics phenomena. For large fields and/or electron energies, the parent ion plays a negligible role in the energy transfer process. This fact is exploited by RABBITT and attosecond streaking techniques for characterizing attosecond pulse trains and isolated pulses, respectively. However, for low energy electrons in weak to moderate dressing fields, the atomic potential influences the energy transfer process, modifying the relative phase and amplitude of photoelectron sidebands in a RABBITT measurement (or the final momentum and apparent photoionization delay in a streaking experiment). For the RABBITT experiments, intense 1.3 micron pulses are used to generate the XUV harmonics for photoionization, and provide the phase-locked dressing field. In principle, the energy-dependence of the measured side-band amplitudes and phases might be used to extract information about the atomic binding potential. Supported by the U.S. DOE, Office of Science, BES, Award # DE-FG02-04ER15614 (LFD) and DE-FG02-00ER15053 (RRJ).

  4. Generating Molecular Rovibrational Coherence by Two-Photon Femtosecond Photoassociation of Thermally Hot Atoms

    SciTech Connect

    Rybak, Leonid; Levin, Liat; Amitay, Zohar; Amaran, Saieswari; Kosloff, Ronnie; Tomza, Michal; Moszynski, Robert; Koch, Christiane P.

    2011-12-30

    The formation of diatomic molecules with rotational and vibrational coherence is demonstrated experimentally in free-to-bound two-photon femtosecond photoassociation of hot atoms. In a thermal gas at a temperature of 1000 K, pairs of magnesium atoms, colliding in their electronic ground state, are excited into coherent superpositions of bound rovibrational levels in an electronically excited state. The rovibrational coherence is probed by a time-delayed third photon, resulting in quantum beats in the UV fluorescence. A comprehensive theoretical model based on ab initio calculations rationalizes the generation of coherence by Franck-Condon filtering of collision energies and partial waves, quantifying it in terms of an increase in quantum purity of the thermal ensemble. Our results open the way to coherent control of a binary reaction.

  5. Precision Measurement of Electroproduction of pi0 near Threshold

    SciTech Connect

    Chirapatpimol, Khem

    2012-05-01

    Electromagnetic production of neutral pions near threshold is the most basic, lowest energy reaction in which a new hadron is created. The electromagnetic interaction is well understood so measurements of this reaction can yield direct insight into the hadronic production mechanism. During the past three decades there have been many developments in both the measurement and theory of threshold pion production, starting with measurements of photo-production at Saclay in 1986 and at Mainz in 1990. These measurements indicated a surprising discrepancy with so-called Low Energy Theorems (LETs) which are based on quite fundamental symmetries and considerations. Chiral Perturbation Theory (ChPT) is an effective field theoretic description of the nuclear force which contains the underlying symmetries of the force but deals with nucleons and pions rather than quarks and gluons. It has the advantage of being applicable at low energies but requires tuning some parameters to experimental data. Once these parameters have been determined ChPT predicts how the reaction should behave as a function of the kinematic variable. When applied to the reaction, p(γ,π0)p, near threshold it explained the discrepancy with the LETs and made predictions for electroproduction, p(e,e'p)π 0. Electroproduction measurements at Mainz in the 1990's showed a clear discrepancy with these predictions of ChPT; with parameters determined from one set of kinematics the data for a second set lay far from the predicted value. However, recently completed measurements at Mainz disagreed with their previous measurements. In the experiment presented here, measurements of neutral pion electroproduction,p(e,e'p)π0, were made in bins of momentum transfer, Q2, between Q2 = 0.05 [GeV/c]2 and Q2 = 0.15 [GeV/c]0 and of center-of-mass energy, W, between 0 ≤ W ≤ 30 MeV (above threshold). The experiment was performed in Hall A

  6. Near-threshold incoherent ϕ photoproduction on the deuteron: Searching for traces of a resonance

    NASA Astrophysics Data System (ADS)

    Kiswandhi, Alvin; Yang, Shin Nan; Dong, Yu Bing

    2016-07-01

    We study the near-threshold incoherent ϕ photoproduction on the deuteron based on a model of γ N →ϕ N , consisting of Pomeron, (π ,η ) exchanges, and a JP=3 /2- resonance, which describes the low-energy γ p →ϕ p LEPS data well, including the peak in the forward differential cross section. The calculation is done up to double rescatterings, with the spin dependence of the elementary γ N →ϕ N amplitude retained throughout the calculation. The Fermi motion and final-state interactions (FSIs) are all properly treated as prescribed by realistic nucleon-nucleon interaction. The couplings of the resonance to γ n and ϕ n channels are estimated with the help of a constituent quark model. The main features of the LEPS and CLAS data are described reasonably well except for some quantitative discrepancies at very low energies and low-momentum-transfer regions. It is found that contributions of Fermi motion, p n FSI, and resonance are all indispensable in bridging the differences between the single-scattering results and the data. The off-shell rescattering is found to be important because it cancels out a large portion of the on-shell contribution. The discrepancies at low-momentum-transfer regions might be related to the binning size of the data. No peak is found to be associated with the weak resonance because it gets smeared out by the Fermi motion and FSI with the deuterium target. The problem at very-low-energy regions hints at the possible contributions from other mechanisms and should be investigated in depth with the use of recent high-statistics γ p →ϕ p data from CLAS.

  7. Rovibrationally Resolved Photodissociation of HeH+

    NASA Astrophysics Data System (ADS)

    Miyake, S.; Gay, C. D.; Stancil, P. C.

    2011-07-01

    Accurate photodissociation cross sections have been obtained for the A1Σ+ <-- X1Σ+ electronic transition of HeH+ using ab initio potential curves and dipole transition moments. Partial cross sections have been evaluated for all rotational transitions from the vibrational levels v'' = 0-11 and over the entire accessible wavelength range λλ100-1129. Assuming a Boltzmann distribution of the rovibrational levels of the X1Σ+ state, photodissociation cross sections are presented for temperatures between 500 and 12,000 K. A similar set of calculations was performed for the pure rovibrational photodissociation in the X1Σ+ electronic ground state, but covering photon wavelengths into the far-infrared. Applications of the cross sections to the destruction of HeH+ in the early universe and in UV-irradiated environments such as primordial halos and protoplanetary disks are briefly discussed.

  8. Interactions between auditory 'what' and 'where' pathways revealed by enhanced near-threshold discrimination of frequency and position.

    PubMed

    Tardif, Eric; Spierer, Lucas; Clarke, Stephanie; Murray, Micah M

    2008-03-01

    Partially segregated neuronal pathways ("what" and "where" pathways, respectively) are thought to mediate sound recognition and localization. Less studied are interactions between these pathways. In two experiments, we investigated whether near-threshold pitch discrimination sensitivity (d') is altered by supra-threshold task-irrelevant position differences and likewise whether near-threshold position discrimination sensitivity is altered by supra-threshold task-irrelevant pitch differences. Each experiment followed a 2 x 2 within-subjects design regarding changes/no change in the task-relevant and task-irrelevant stimulus dimensions. In Experiment 1, subjects discriminated between 750 Hz and 752 Hz pure tones, and d' for this near-threshold pitch change significantly increased by a factor of 1.09 when accompanied by a task-irrelevant position change of 65 micros interaural time difference (ITD). No response bias was induced by the task-irrelevant position change. In Experiment 2, subjects discriminated between 385 micros and 431 micros ITDs, and d' for this near-threshold position change significantly increased by a factor of 0.73 when accompanied by task-irrelevant pitch changes (6 Hz). In contrast to Experiment 1, task-irrelevant pitch changes induced a response criterion bias toward responding that the two stimuli differed. The collective results are indicative of facilitative interactions between "what" and "where" pathways. By demonstrating how these pathways may cooperate under impoverished listening conditions, our results bear implications for possible neuro-rehabilitation strategies. We discuss our results in terms of the dual-pathway model of auditory processing. PMID:18191423

  9. Experimental and Finite Element Modeling of Near-Threshold Fatigue Crack Growth for the K-Decreasing Test Method

    NASA Technical Reports Server (NTRS)

    Smith, Stephen W.; Seshadri, Banavara R.; Newman, John A.

    2015-01-01

    The experimental methods to determine near-threshold fatigue crack growth rate data are prescribed in ASTM standard E647. To produce near-threshold data at a constant stress ratio (R), the applied stress-intensity factor (K) is decreased as the crack grows based on a specified K-gradient. Consequently, as the fatigue crack growth rate threshold is approached and the crack tip opening displacement decreases, remote crack wake contact may occur due to the plastically deformed crack wake surfaces and shield the growing crack tip resulting in a reduced crack tip driving force and non-representative crack growth rate data. If such data are used to life a component, the evaluation could yield highly non-conservative predictions. Although this anomalous behavior has been shown to be affected by K-gradient, starting K level, residual stresses, environmental assisted cracking, specimen geometry, and material type, the specifications within the standard to avoid this effect are limited to a maximum fatigue crack growth rate and a suggestion for the K-gradient value. This paper provides parallel experimental and computational simulations for the K-decreasing method for two materials (an aluminum alloy, AA 2024-T3 and a titanium alloy, Ti 6-2-2-2-2) to aid in establishing clear understanding of appropriate testing requirements. These simulations investigate the effect of K-gradient, the maximum value of stress-intensity factor applied, and material type. A material independent term is developed to guide in the selection of appropriate test conditions for most engineering alloys. With the use of such a term, near-threshold fatigue crack growth rate tests can be performed at accelerated rates, near-threshold data can be acquired in days instead of weeks without having to establish testing criteria through trial and error, and these data can be acquired for most engineering materials, even those that are produced in relatively small product forms.

  10. Effect of oxidation kinetics on the near threshold fatigue crack growth behavior of a nickel base superalloy

    SciTech Connect

    Yuen, J.L.; Roy, P.; Nix, W.D.

    1984-09-01

    The influence of oxidation kinetics on the near threshold fatigue crack growth behavior of a nickel base precipitation hardened superalloy was studied in air from 427 to 649 C. The tests were conducted at 100 Hz and at load ratios of 0.1 and 0.5. The threshold values of the alternating stress intensity factor were found to increase with temperature. This behavior is attributed to oxide deposits that form on the freshly created fracture surfaces which enhance crack closure. As determined from secondary ion mass spectrometry, the oxide thickness was uniform over the crack length and was of the order of the maximum crack tip opening displacement at threshold. Oxidation kinetics were important in thickening the oxide on the fracture surfaces at elevated temperatures, whereas at room temperature, the oxide deposits at near threshold fatigue crack growth rates and at low load ratios were thickened by an oxide fretting mechanism. The effect of fracture surface roughness-induced crack closure on the near threshold fatigue crack growth behavior is also discussed. 27 references.

  11. Effect of oxidation kinetics on the near threshold fatigue crack growth behavior of a nickel base superalloy

    NASA Astrophysics Data System (ADS)

    Yuen, J. L.; Roy, P.; Nix, W. D.

    1984-09-01

    The influence of oxidation kinetics on the near threshold fatigue crack growth behavior of a nickel base precipitation hardened superalloy was studied in air from 427° to 649 °C. The tests were conducted at 100 Hz and at load ratios of 0.1 and 0.5. The threshold ΔK values were found to increase with temperature. This behavior is attributed to oxide deposits that form on the freshly created fracture surfaces which enhance crack closure. As determined from secondary ion mass spectrometry, the oxide thickness was uniform over the crack length and was of the order of the maximum crack tip opening displacement at threshold. Oxidation kinetics were important in thickening the oxide on the fracture surfaces at elevated temperatures, whereas at room temperature, the oxide deposits at near threshold fatigue crack growth rates and at low load ratios were thickened by an oxide fretting mechanism. The effect of fracture surface roughness-induced crack closure on the near threshold fatigue crack growth behavior is also discussed.

  12. Internal energy distribution of the NCO fragment from near-threshold photolysis of isocyanic acid, HNCO

    SciTech Connect

    Brown, S.S.; Berghout, H.L.; Crim, F.F.

    1996-05-09

    We report the first measurement of the vibrational- and rotational-state distributions in the NCO fragment resulting from photolysis of HNCO. Recent studies have drawn conclusions about the photochemistry of HNCO and the vibrational distribution in the NCO fragment from observations of kinetic energy distribution of the H atom produced in this photolysis; however, there has been no direct observation of the NCO fragment itself. We use laser-induced fluorescence to detect the nascent NCO photoproducts and spectral simulations to extract vibrational-state populations. The rotational distributions, where we can measure them, show little excitation, and the vibrational energy preferentially appears in the bending mode. The vibrational-state distribution results directly from the excited-state geometry of the HNCO parent, in which the NCO group is bent. The dissociation proceeds from this bent NCO group to a linear NCO fragment, strongly exciting the bending mode. We find about 65% of the total energy in relative translation of the fragments, while 30% goes into vibration and 5% into rotation of NCO. 49 refs., 7 figs., 2 tabs.

  13. The design of an intense accelerator-based epithermal neutron beam prototype for BNCT using near-threshold reactions

    NASA Astrophysics Data System (ADS)

    Lee, Charles L.

    Near-threshold boron neutron capture therapy (BNCT) uses proton energies only tens of rev above the (pan) reaction threshold in lithium in order to reduce the moderation requirements of the neutron source. The goals of this research were to prove the feasibility of this near-threshold concept for BNCT applications, using both calculation and experiment, and design a compact neutron source prototype from these results. This required a multidisciplinary development of methods for calculation of neutron yields, head phantom dosimetry, and accelerator target heat removal. First, a method was developed to accurately calculate thick target neutron yields for both near-threshold and higher energy proton beams, in lithium metal as well as lithium compounds. After these yields were experimentally verified, they were used as neutron sources for Monte Carlo (MCNP) simulations of neutron and photon transport in head phantoms. The theoretical and experimental determination of heat removal from a target backing with multiple fins, as well as numerical calculations of heat deposition profiles based on proton energy loss in target and backing materials, demonstrated that lithium integrity can be maintained for proton beam currents up to 2.5 mA. The final design uses a proton beam energy of 1.95 MeV and has a centerline epithermal neutron flux of 2.2 × 108 n/cm2- sec/mA, an advantage depth of 5.7 cm, an advantage ratio of 4.3, and an advantage depth dose rate of 6.7 RBE- cGy/min/mA, corresponding to an irradiation time of 38 minutes with a 5 mA beam. Moderator, reflector, and shielding weigh substantially less than other accelerator BNCT designs based on higher proton energies, e.g. 2.5 MeV. The near-threshold concept is useful as a portable neutron source for hospital settings, with applications ranging from glioblastomas to melanomas and synovectomy. (Copies available exclusively from MIT Libraries, Rm. 14- 0551, Cambridge, MA 02139-4307. Ph. 617-253-5668; Fax 617-253-1690.)

  14. Resonances in Near-Threshold Electron Elastic Scattering Cross Sections for Au and Pt: Identification of Electron Affinities.

    NASA Astrophysics Data System (ADS)

    Felfli, Z.; Msezane, A. Z.; Sokolovski, D.

    2008-05-01

    The near-threshold electron attachment in Au and Pt atoms is investigated as Regge resonances using our recent Regge-pole methodology [1] together with a Thomas-Fermi potential which incorporates the crucial core-polarization interaction. The resultant stable negative ion states are found to have the discernable characteristic of very small imaginary parts of the Regge poles, which translates into long-lived resonances. The near-threshold electron elastic total cross sections for both Au and Pt are characterized by multiple resonances from which we extract the electron affinity (EA) values through the scrutiny of the imaginary part of the relevant complex angular momentum. For Au^- and Pt^- the extracted binding energies of 2.262 eV and 2.163 eV, respectively, are in excellent agreement with the most recently measured EA values for Au [2] and Pt [3]. Ramsauer-Townsend minima, shape resonances and the Wigner threshold behavior are identified in both Au^- and Pt^- ions.[1] D. Sokolovski et al, Phys. Rev. A 76, 012705 (2007)[2] H. Hotop and W. C. Lineberger, J. Chem. Ref. Data 14, 731 (1985)[3] R. C. Bilodeau et al, Phys. Rev. A 61, 012505 (1999)

  15. Near-threshold resonances in electron elastic scattering cross sections for Au and Pt atoms: identification of electron affinities

    NASA Astrophysics Data System (ADS)

    Msezane, A. Z.; Felfli, Z.; Sokolovski, D.

    2008-05-01

    The recent Regge-pole methodology has been employed together with a Thomas-Fermi type potential which incorporates the vital core-polarization interaction to investigate the near-threshold electron attachment in Au and Pt as Regge resonances. The resultant stable negative ion states are found to have the discernible characteristic of very small imaginary parts of the Regge poles, which translate into long-lived resonances. The near-threshold electron elastic total cross sections are characterized by multiple resonances from which we extract the electron affinity (EA) values through the scrutiny of the imaginary part of the relevant complex angular momentum. For the Au- and Pt- negative ions the extracted binding energies of 2.262 eV and 2.163 eV, respectively are in excellent agreement with the most recently measured EA values for Au and Pt. Ramsauer-Townsend minima, shape resonances and the Wigner threshold behaviour are identified in both Au- and Pt- ions.

  16. Rovibrationally Inelastic Collisions of Ultracold Lithium Dimer

    NASA Astrophysics Data System (ADS)

    Jasmine, William; Stewart, Brian

    2016-05-01

    We have calculated cross sections for rovibrationally inelastic collisions of Li2 A(1) 1Σu+ colliding with neon and xenon on ab initio potentials. We find that the inelastic cross section can be very large and increasing at low collision velocity. This behavior is very well modeled as a Langevin process. The total inelastic cross section is a sizable fraction of the total capture cross section, typically about a third. For Li2 - Xe, the total inelastic rate constants are several thousand square angstroms, and level-to-level rate constants are several hundred square angstroms at collision speeds below 1000 cm/s, implying that such collisions might be observable in photoassociated lithium dimer.

  17. The influence of s states near threshold on the structure of light nuclei

    NASA Astrophysics Data System (ADS)

    Hoffman, Calem

    2015-10-01

    A recent work identified the role of neutron s states, and their proximity to the neutron separation threshold, on the ordering of the 1s1 / 2 and 0d5 / 2 single-particle levels in light nuclei. A simple Woods-Saxon potential was used to reproduce the systematic data available for these two levels with great success by accounting for the s state binding energy. This talk will explore other noticeable trends in light nuclei involving neutron s states and utilizing simple potential models determine the role binding energy plays. The trends and calculations will aim to provide descriptions of data and predictions of yet to be found two-particle two-hole excited states in N = 8 and 10 nuclei ranging from Z = 4-9, as well as the energies of mirror states in neutron deficient Al and Na isotopes. Results will be compared with state-of-the-art calculations. Possible future measurements capable of probing these predictions will be discussed as well. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Nuclear Physics, under Contract Number DE-AC02-06CH11357.

  18. Perturbative, R-matrix, and MCHF treatments for near-threshold dielectronic recombination of Si-like ions

    NASA Astrophysics Data System (ADS)

    Kaur, Jagjit; Gorczyca, Thomas; Badnell, Nigel

    2016-05-01

    We present results from a variety of dielectronic recombination (DR) calculations for Si-like ions. A perturbative, multi-configurational Breit-Pauli method is used to calculate DR rate coefficients for the entire Si-like isoelectronic sequence. In addition, we have performed R-matrix and multi-configuration Hartree-Fock (MCHF) calculations to investigate the low-lying resonances that dominate the low-energy, near-threshold region in S2+. This work is motivated by the astrophysical importance of DR of Si-like S2+ in determining the sulfur ionization balance in the Orion nebula, a photoionized plasma corresponding to low-energy electrons. The computed DR rate coefficients comprise part of the assembly of the DR data base required in the modeling of dynamic finite density plasmas.

  19. Pulse-delay effects in the angular distribution of near-threshold EUV + IR two-photon ionization of Ne

    NASA Astrophysics Data System (ADS)

    Mondal, S.; Fukuzawa, H.; Motomura, K.; Tachibana, T.; Nagaya, K.; Sakai, T.; Matsunami, K.; Yase, S.; Yao, M.; Wada, S.; Hayashita, H.; Saito, N.; Callegari, C.; Prince, K. C.; Miron, C.; Nagasono, M.; Togashi, T.; Yabashi, M.; Ishikawa, K. L.; Kazansky, A. K.; Kabachnik, N. M.; Ueda, K.

    2014-01-01

    Photoelectron angular distributions (PADs) from two-photon near-threshold ionization of Ne atoms by the combined action of femtosecond pulses from an extreme ultraviolet (EUV) free-electron laser and infrared (IR) laser have been studied experimentally and theoretically. Solutions of the time-dependent Schrödinger equation indicate that the PADs strongly depend on the time delay between EUV and IR pulses. The experimental results obtained for two extreme cases of completely overlapping and nonoverlapping pulses fully confirm the prediction, illustrating that the measurements of the time-delay dependence of the PAD provide a tool for investigating the fundamental problem of the relative importance of the resonant and nonresonant pathways in the two-color two-photon processes.

  20. Analysis of Rovibrational Resonances Observed in the Microwave Spectrum of FCCCN.

    PubMed

    Okabayashi; Tanaka; Tanaka

    1999-05-01

    Microwave spectrum of fluorocyanoacetylene (FCCCN) produced by a glow discharge in pentafluorobenzonitrile (C6F5CN) was observed using a source modulation spectrometer with a free-space absorption cell. Rotational transitions in the range from J = 9-8 to 53-52 were observed for the vibrationally excited states of nu4 (C&sbond;C stretch), nu5 (CCN bend), nu6 (FCC bend), nu7 (CCC bend), and their associated overtone and combination states up to about 1000 cm-1. Most of the vibrational states above 500 cm-1 are perturbed by rovibrational resonances. The effective vibration-rotation constant of the nu4 state has a negative value (-0.4 MHz), although a vibration-rotation constant generally has a positive value in the excited state of the stretching vibrational mode in a linear molecule. This anomalous behavior is interpreted as due to the rovibrational resonances between the nu4 and several nearby states. By the simultaneous analysis of the states concerned, the unperturbed vibrational energy and rotational constant of the nu4 state are obtained to be 686.50(76) cm-1 and 2068.2387(21) MHz, respectively, where the uncertainties correspond to one standard deviation. Copyright 1999 Academic Press. PMID:10191150

  1. Rovibrational CO analysis in PDR models

    NASA Astrophysics Data System (ADS)

    Stancil, Phillip C.; Cumbee, Renata; Zhang, Ziwei; Walker, Kyle M.; Yang, Benhui; Ferland, Gary J.

    2016-01-01

    CO is one of the most important molecules in the interstellar medium and in photodissociation regions (PDRs). Most of the extragalactic non-stellar IR to submm CO emission originates in PDRs. (Hollenbach & Tielens 1999). Pure rotational CO lines have been previously used in PDR models to provide density, temperature, and other diagnostics. However, for environments exposed to intense UV radiation, CO vibrational levels become significantly populated. Given new calculations of rovibrational collisional rate coefficients for CO-H (Walker et al. 2015, Song et al. 2015) and CO-H2 (Yang et al. 2015), we explore their effects in standard Cloudy PDR (Ferland et al. 2013) and Radex (van der Tak et al. 2007) models. In particular, CO vibrational transitions due to H2 collisions are studied for the first time using reliable full-dimensional CO-H2 collisional data.Ferland, G. J., et al. 2013, Rev. Mex. Astron. y Astrof., 49, 137Hollenbach, D. J. & Tielens, A. G. G. M. 1999, RMP, 71, 173Song, L., et al. 2015, ApJ, in pressvan der Tak, F. F. S, et al. 2007, A&A, 468, 627Walker, K. M., et al. 2015, ApJ, 811, 27Yang, B., et al. 2015, Nature Comm., 6, 6629This work was supported in part by NASA grants NNX12AF42G and NNX15AI61G.

  2. Unstable particles near threshold

    NASA Astrophysics Data System (ADS)

    Chway, Dongjin; Jung, Tae Hyun; Kim, Hyung Do

    2016-07-01

    We explore the physics of unstable particles when the mother particle's mass is approximately the sum of the masses of its daughter particles. In this case, the conventional wave function renormalization factor used for the narrow width approximation is ill-defined. We propose a simple resolution of the problem that allows the use of the narrow width approximation by defining the wave function renormalization factor and the branching ratio in terms of the spectral density. We test new definitions by calculating the cross section in the Higgs portal model and a significant improvement is obtained. Meanwhile, no single decay width can be assigned to the unstable particles and non-exponential decay occurs at all time scales.

  3. Computational study of the rovibrational spectrum of CO₂-CS₂.

    PubMed

    Brown, James; Wang, Xiao-Gang; Carrington, Tucker; Grubbs, G S; Dawes, Richard

    2014-03-21

    A new intermolecular potential energy surface, rovibrational transition frequencies, and line strengths are computed for CO2-CS2. The potential is made by fitting energies obtained from explicitly correlated coupled-cluster calculations using an interpolating moving least squares method. The rovibrational Schrödinger equation is solved with a symmetry-adapted Lanczos algorithm and an uncoupled product basis set. All four intermolecular coordinates are included in the calculation. In agreement with previous experiments, the global minimum of the potential energy surface (PES) is cross shaped. The PES also has slipped-parallel minima. Rovibrational wavefunctions are localized in the cross minima and the slipped-parallel minima. Vibrational parent analysis was used to assign vibrational labels to rovibrational states. Tunneling occurs between the two cross minima. Because more than one symmetry operation interconverts the two wells, the symmetry (-oo) of the upper component of the tunneling doublet is different from the symmetry (-ee) of the tunneling coordinate. This unusual situation is due to the multidimensional nature of the double well tunneling. For the cross ground vibrational state, calculated rotational constants differ from their experimental counterparts by less than 0.0001 cm(-1). Most rovibrational states were found to be incompatible with the standard effective rotational Hamiltonian often used to fit spectra. This appears to be due to coupling between internal and overall rotation of the dimer. A simple 2D model accounting for internal rotation was used for two cross-shaped fundamentals to obtain good fits. PMID:24655176

  4. On the P-wave contributions to the cross sections of t overlinet and t˜overlinet˜ near threshold

    NASA Astrophysics Data System (ADS)

    Mödritsch, Wolfgang

    1996-02-01

    The approach used for the determination of S-wave amplitudes containing the application of the non-relativistic approximation in the case of P-waves leads to unphysical divergencies. We show how to avoid the latter in calculations of contributions to the cross section near threshold in agreement with field theory. This enables us to give quantitatively reliable predictions for the forward-backward asymmetry and for the axial contribution to the total cross section for the top-antitop system. Also the cross section for the production of stop-antistop near threshold is determined.

  5. In-medium and isospin effects on particle production near threshold energies in heavy-ion collisions

    NASA Astrophysics Data System (ADS)

    Feng, Zhao-Qing; Xie, Wen-Jie; Chen, Peng-Hui; Chen, Jie; Jin, Gen-Ming

    2015-10-01

    Dynamics of pseudoscalar mesons (π ,η ,K , and K ¯) and hyperons (Λ and Σ ) produced in heavy-ion collisions near threshold energies has been investigated within the Lanzhou quantum molecular dynamics transport model. The in-medium modifications on particle production in dense nuclear matter are implemented in the model through corrections on the elementary cross sections and by inclusion of the meson-nucleon (or hyperon-nucleon) potentials, in which the isospin effects are considered. It is found that the transportation of particles are influenced with the in-medium corrections. The total number of pions is reduced with an isospin-, density-, and momentum-dependent pion-nucleon potential. However, the ratios of charged pions is enhanced with inclusion of the potential. The production of eta in the domain of midrapidities and high momenta is sensitive to the η -nucleon potential but weakly depends on symmetry energy. The attractive antikaon-nucleon potential enhances the subthreshold K ¯ production and also influences the structure of phase-space distributions. The dynamics of etas, kaons, antikaons, and hyperons is also influenced by the pion potential because of collisions between pions and nucleons (resonances). The impacts of mean-field potentials on particle dynamics are investigated, such as the phase-space distributions from rapidity and transverse momentum spectra, inclusive invariant spectra, collective flows, etc.

  6. LETTER TO THE EDITOR: Near-threshold behaviour of electron elastic scattering cross sections for Fr: a Regge pole analysis

    NASA Astrophysics Data System (ADS)

    Felfli, Z.; Msezane, A. Z.; Sokolovski, D.

    2006-11-01

    Elastic partial and integral cross sections for e--Fr scattering are investigated at electron energies E's near the threshold to understand the mechanism of electron attachment and predict new manifestations. The calculation uses the Mulholland formula, implemented within the complex angular momentum description of scattering wherein resonances are rigorously defined as singularities of the S-matrix. We benchmark our approach by comparing the calculated results with those from the recent Dirac R-matrix method (Bahrim et al 2001 Phys. Rev. A 63 042710). We find that near threshold there is no Ramsauer-Townsend minimum and that there is a shape resonance at E = 0.034 eV, in agreement with the Bahrim et al results. However, contrary to the Dirac R-matrix data, a new sharp f-resonance appears at E = 0.354 eV and a p-wave Wigner threshold behaviour is identified. Some results for e--Cs are also presented. The general agreement with the Dirac R-matrix results gives credence to our simple and novel approach.

  7. Crack initiation and near-threshold surface fatigue crack propagation behavior of the iron-base superalloy A-286

    NASA Astrophysics Data System (ADS)

    Daeubler, M. A.; Thompson, A. W.; Bernstein, I. M.

    1988-02-01

    The fatigue behavior of the iron-base superalloy A-286 was studied at room temperature in air for three aging conditions: underaged, peak aged, and overaged. A fatigue strength at 107 cycles of about 200 MPa, independent of aging condition, was measured for an applied load ratio of R =0.1. Surface crack initiation and propagation were measured using hourglass specimens. Surface cracks were invariably initiated in slip bands orientated between 45 and 55 deg to the load axis, and an average ratio of crack depth to crack length of about 0.45 for these semi-elliptical cracks was measured. These earliest observable short surface cracks grew at an accelerated propagation rate in the near-threshold regime but were retarded in a transition stage, resulting in a minimum in crack growth rate. This behavior was correlated to the interaction of the crack with specific microstructure features. Following this minimum, the crack growth accelerated again with increasing Δ K and appeared to converge with the crack growth behavior expected for long through cracks. The crack propagation rate at fixed Δ K was lowest in underaged, compared to peak aged and overaged microstructures. The minimum and trends in crack growth rate appeared to depend on the development of roughness-induced closure.

  8. Rovibrational energy transfer and dissociation in O2-O collisions

    NASA Astrophysics Data System (ADS)

    Andrienko, Daniil A.; Boyd, Iain D.

    2016-03-01

    A set of state-specific transition rates for each rovibrational level is generated for the O 2 ( X 3 Σg - ) - O (" separators=" 3 P ) system using the quasi-classical trajectory method at temperatures observed in hypersonic flows. A system of master equations describes the relaxation of the rovibrational ensemble to thermal equilibrium under ideal heat bath conditions at a constant translational temperature. Vibrational and rotational relaxation times, obtained from the average internal energies, exhibit a pattern inherent in a chemically reactive collisional pair. An intrinsic feature of the O3 molecular system with a large attractive potential is a weak temperature dependence of the rovibrational transition rates. For this reason, the quasi-steady vibrational and rotational temperatures experience a maximum at increasing translational temperature. The energy rate coefficients, that characterize the average loss of internal energy due to dissociation, quickly diminish at high temperatures, compared to other molecular systems.

  9. Rovibrational energy transfer and dissociation in O2-O collisions.

    PubMed

    Andrienko, Daniil A; Boyd, Iain D

    2016-03-14

    A set of state-specific transition rates for each rovibrational level is generated for the O2(X(3)Σ(g)(-))-O(3)P system using the quasi-classical trajectory method at temperatures observed in hypersonic flows. A system of master equations describes the relaxation of the rovibrational ensemble to thermal equilibrium under ideal heat bath conditions at a constant translational temperature. Vibrational and rotational relaxation times, obtained from the average internal energies, exhibit a pattern inherent in a chemically reactive collisional pair. An intrinsic feature of the O3 molecular system with a large attractive potential is a weak temperature dependence of the rovibrational transition rates. For this reason, the quasi-steady vibrational and rotational temperatures experience a maximum at increasing translational temperature. The energy rate coefficients, that characterize the average loss of internal energy due to dissociation, quickly diminish at high temperatures, compared to other molecular systems. PMID:26979687

  10. Rovibrationally inelastic scattering of CN-H2: Full-dimensional close-coupling study

    NASA Astrophysics Data System (ADS)

    Yang, Benhui; Wang, Xiaohong; Stancil, P.; Bowman, J.; Naduvalath, Balakrishnan; Forrey, Robert C.

    2016-01-01

    Rotational and vibrational rate coefficients of CN in collisions with H2 are essential for modeling CN infrared spectra in interstellar gas. We report here full-dimensional potential energy surface (PES) and rovibrational scattering calculations for the CN-H2 collision system.A full-dimensional (6D) PES was calculated using the high-level ab initio CCSD(T)-F12B method. The invariant polynomial method was applied to fit the PES analytically in 6D. Quantum coupled-channel calculations of rotational excitation cross section of CN(j1=4) scattered by para-H2(j2=0, 2) and ortho-H2 (j2=1) were performed for collision energies ranging from 1.0 to 1500 cm-1. State-to-state rate coefficients of CN(j1=4) are computed for H2 rotational states j2=0-2. Comparison of the pure rotational cross sections and rate coefficients were made withprevious available theoretical and experimental results. For the first time we present rovibrational quenching cross sections and rate coefficients of CN in collisions with H2 on the new 6D PES.Work at UGA and Emory are supported by NASA grant NNX12AF42G, at UNLV by NSF Grant PHY-1205838, and at Penn State by NSF Grant PHY-1203228.

  11. Rovibrational Collisional Rates of SiO due to Molecular Hydrogen

    NASA Astrophysics Data System (ADS)

    Yang, Benhui H.; Stancil, Phillip C.; Wang, Xiaohong; Bowman, J.; Zhang, Peng; Naduvalath, Balakrishnan; Forrey, Robert C.

    2016-06-01

    SiO has been detected in a variety of astronomical sources and is a potential diagnostic of dust formation and destruction in star-forming regions and evolved stars. Its rovibrational level populations are perturbed by collisions with He, H and H2 requiring a non-LTE analysis. However, the necessary collisional rate coefficients, and their temperature dependence, are largely unknown. Scattering calculations are the primary source of such rate coefficients. In this work a full-dimensional (6D) potential energy surface (PES) for the SiO-H2 complex was computed using the high-level CCSD(T)-F12B method and fitted using an invariant polynomial approach in 6D. The first full dimensional quantum close-coupling scattering calculations of SiO in collision with H2 on the 6D PES have been performed for the pure state-to-state rotational excitations from SiO(v=0, j=0-10). For rovibrational transitions, state-to-state and total quenching rate coefficients from several low-lying rotational levels of SiO(v=1) are studied for both para-H2 and ortho-H2 collisions.Work at UGA and Emory are supported by NASA grant No. NNX12AF42G, at UNLV by NSF Grant No. PHY-1505557, and at Penn State by NSF Grant No. PHY-1503615.

  12. State-selective photodissociation dynamics of formaldehyde: Near threshold studies of the H+HCO product channel

    SciTech Connect

    Scott Hopkins, W.; Loock, Hans-Peter; Cronin, Brid; Nix, Michael G. D.; Devine, Adam L.; Dixon, Richard N.; Ashfold, Michael N. R.

    2007-08-14

    The laser-induced photodissociation of formaldehyde in the wavelength range 309<{lambda}<330 nm has been investigated using H (Rydberg) atom photofragment translational spectroscopy. Photolysis wavelengths corresponding to specific rovibronic transitions in the A(tilde sign) {sup 1}A{sub 2}(leftarrow)X(tilde sign) {sup 1}A{sub 1} 2{sub 0}{sup 1}4{sub 0}{sup 3}, 2{sub 0}{sup 2}4{sub 0}{sup 1}, 2{sub 0}{sup 2}4{sub 0}{sup 3}, 2{sub 0}{sup 3}4{sub 0}{sup 1}, and 2{sub 0}{sup 1}5{sub 0}{sup 1} bands of H{sub 2}CO were studied. The total kinetic energy release spectra so derived can be used to determine partial rotational state population distributions of the HCO cofragment. HCO product state distributions have been derived following the population of various different N{sub K{sub a}} levels in the A(tilde sign) {sup 1}A{sub 2} 2{sup 2}4{sup 3} and 2{sup 3}4{sup 1} states. Two distinct spectral signatures are identified, suggesting competition between dissociation pathways involving the X(tilde sign) {sup 1}A{sub 1} and the a(tilde sign) {sup 3}A{sub 2} potential energy surfaces. Most rovibrational states of H{sub 2}CO(A(tilde sign) {sup 1}A{sub 2}) investigated in this work produceH+HCO(X(tilde sign) {sup 2}A{sup '}) photofragments with a broad kinetic energy distribution and significant population in high energy rotational states of HCO. Photodissociation via the A(tilde sign) {sup 1}A{sub 2} 2{sup 2}4{sup 3} 1{sub 1,1} (and 1{sub 1,0}) rovibronic states yields predominantly HCO fragments with low internal energy, a signature that these rovibronic levels are perturbed by the a(tilde sign) {sup 3}A{sub 2} state. The results also suggest the need for further careful measurements of the H+HCO quantum yield from H{sub 2}CO photolysis at energies approaching, and above, the barrier to C-H bond fission on the a(tilde sign) {sup 3}A{sub 2} potential energy surface.

  13. An Empirical Sequence of Disk Gap Opening Revealed by Rovibrational CO

    NASA Astrophysics Data System (ADS)

    Banzatti, A.; Pontoppidan, K. M.

    2015-08-01

    The fundamental rovibrational band of CO near 4.7 μm is a sensitive tracer of the presence and location of molecular gas in the planet-forming region of protoplanetary disks at 0.01–10 AU. We present a new analysis of a high-resolution spectral survey (R ∼ 96,000, or ∼ 3.2 {km} {{{s}}}-1) of CO rovibrational lines from protoplanetary disks spanning a wide range of stellar masses and of evolutionary properties. We find that the CO emission originates in two distinct velocity components. Line widths of both components correlate strongly with disk inclination, as expected for gas in Keplerian rotation. By measuring the line flux ratios between vibrational transitions {F}v=2-1/{F}v=1-0, we find that the two velocity components are clearly distinct in excitation. The broad component ({FWHM}=50-200 {km} {{{s}}}-1) probes the disk region near the magnetospheric accretion radius at ≈ 0.05 AU, where the gas is hot (800-1500 K). The narrow component ({FWHM}=10-50 {km} {{{s}}}-1) probes the disk at larger radii of 0.1–10 AU, where the gas is typically colder (200–700 K). CO excitation temperatures and orbital radii define an empirical temperature–radius relation as a power law with index ‑0.3 ± 0.1 between 0.05 and 3 AU. The broad CO component, co-spatial with the observed orbital distribution of hot Jupiters, is rarely detected in transitional and Herbig Ae disks, providing evidence for an early dissipation of the innermost disk. An inversion in the temperature profile beyond 3 AU is interpreted as a tracer of a regime dominated by UV pumping in largely devoid inner disks, and may be a signature of the last stage before the disk enters the gas-poor debris phase.

  14. An Empirical Sequence of Disk Gap Opening Revealed by Rovibrational CO

    NASA Astrophysics Data System (ADS)

    Banzatti, A.; Pontoppidan, K. M.

    2015-08-01

    The fundamental rovibrational band of CO near 4.7 μm is a sensitive tracer of the presence and location of molecular gas in the planet-forming region of protoplanetary disks at 0.01-10 AU. We present a new analysis of a high-resolution spectral survey (R ˜ 96,000, or ˜ 3.2 km s-1) of CO rovibrational lines from protoplanetary disks spanning a wide range of stellar masses and of evolutionary properties. We find that the CO emission originates in two distinct velocity components. Line widths of both components correlate strongly with disk inclination, as expected for gas in Keplerian rotation. By measuring the line flux ratios between vibrational transitions Fv=2-1/Fv=1-0, we find that the two velocity components are clearly distinct in excitation. The broad component (FWHM=50-200 km s-1) probes the disk region near the magnetospheric accretion radius at ≈ 0.05 AU, where the gas is hot (800-1500 K). The narrow component (FWHM=10-50 km s-1) probes the disk at larger radii of 0.1-10 AU, where the gas is typically colder (200-700 K). CO excitation temperatures and orbital radii define an empirical temperature-radius relation as a power law with index -0.3 ± 0.1 between 0.05 and 3 AU. The broad CO component, co-spatial with the observed orbital distribution of hot Jupiters, is rarely detected in transitional and Herbig Ae disks, providing evidence for an early dissipation of the innermost disk. An inversion in the temperature profile beyond 3 AU is interpreted as a tracer of a regime dominated by UV pumping in largely devoid inner disks, and may be a signature of the last stage before the disk enters the gas-poor debris phase.

  15. Full-dimensional close-coupling study of rovibrationally inelastic scattering of SiO- H2

    NASA Astrophysics Data System (ADS)

    Yang, B.; Wang, X.; Zhang, P.; Stancil, P. C.; Bowman, J. M.; Balakrishnan, N.; Forrey, R. C.

    2016-05-01

    Molecular collisional excitation rate coecients are required to interpret spectra of molecular gas not in local thermodynamic equilibrium. Silicon monoxide (SiO) has been detected in a variety of astronomical sources and is of astrophysical importance. Its rovibrational level populations are perturbed by collisions with He, H and H2. The corresponding collisional rate coefficients and their temperature dependence are largely unknown. Theoretical scattering calculations are the primary source of such rate coefficients. In this work a full-dimensional (6D) potential energy surface (PES) of SiO- H2 was calculated using the high-level CCSD(T)-F12B method and fitted using an invariant polynomial approach in 6D. We performed the first full dimensional quantum close-coupling scattering calculations for SiO in collision with H2 on the 6D PES. Pure state-to-state rotational excitation transitions from SiO(v1 = 0 , j1 = 0-10) are computed. For rovibrational transitions, state-to-state and total quenching cross sections and corresponding rate coefficients from several low-lying rotational levels in the first excited vibrational level of SiO are calculated for both para- H2 and ortho- H2 collisions. Work at UGA and Emory are supported by NASA Grant No. NNX12AF42G, at UNLV by NSF Grant No. PHY-1505557, and at Penn State by NSF Grant No. PHY-1503615.

  16. Characteristics of BDE dependent on 10B concentration for accelerator-based BNCT using near-threshold 7Li(p,n)7Be direct neutrons.

    PubMed

    Tanaka, K; Kobayashi, T; Bengua, G; Nakagawa, Y; Endo, S; Hoshi, M

    2004-11-01

    The characteristics boron-dose enhancer (BDE) was evaluated as to the dependence on the (10)B concentration for BNCT using near-threshold (7)Li(p,n)(7)Be direct neutrons. The treatable protocol depth (TPD) was utilized as an evaluation index. MCNP-4B calculations were performed for near-threshold (7)Li(p,n)(7)Be at a proton energy of 1.900MeV and for a polyethylene BDE. Consequently, the TPD was increased by increasing T/N ratio, i.e., the ratio of the (10)B concentration in the tumor ((10)B(Tumor)) to that in the normal tissue ((10)B(Normal)), and by increasing (10)B(Tumor) and (10)B(Normal) for constant T/N ratio. It has been found that the BDE becomes unnecessary from the viewpoint of increasing the TPD, when (10)B(Tumor) is over a certain level. PMID:15308161

  17. Irradiation characteristics of BNCT using near-threshold 7Li(p, n)7Be direct neutrons: application to intra-operative BNCT for malignant brain tumours.

    PubMed

    Tanaka, Kenichi; Kobayashi, Tooru; Sakurai, Yoshinori; Nakagawa, Yoshinobu; Ishikawa, Masayori; Hoshi, Masaharu

    2002-08-21

    A calculation method for the dosage of neutrons by near-threshold 7Li(p, n)7Be and gamma rays by 7Li(p, p'gamma)7Li was validated through experiments with variable distance between the Li target and the phantom, focusing on large angular dependence. The production of neutrons and gamma rays in the Li target was calculated by Lee's method and their transport in the phantom was calculated using the MCNP-4B code. The dosage in intra-operative boron neutron capture therapy (BNCT) using near-threshold 7Li(p, n)7Be direct neutrons was evaluated using the validated calculation method. The effectiveness of the usage of the direct neutrons was confirmed from the existence of the region satisfying the requirements of the protocol utilized in intra-operative BNCT for brain tumours in Japan. The boron-dose enhancer (BDE) introduced in this paper to increase the contribution of the 10B(n, alpha)7Li dose in the living body was effective. The void utilized to increase the dose in deep regions was also effective with BDE. For the investigation of 1.900 MeV proton beams, for example, it was found that intraoperative BNCT using near-threshold 7Li(p, n)7Be direct neutrons is feasible. PMID:12222863

  18. Ab initio potential energy surface and rovibrational states of HBO

    NASA Astrophysics Data System (ADS)

    Ha, Tae-Kyu; Makarewicz, Jan

    1999-01-01

    The potential energy surface describing the large-amplitude motion of H around the BO core in the HBO molecule has been determined from ab initio calculations. This surface has been sampled by a set of 170 grid points from a two-dimensional space defined by the stretching and the bending coordinates of the H nucleus. At each grid point, the BO bond length has been optimized using the second-order Møller-Plesset perturbation theory with the basis set aug-cc-pVTZ. The surface has a local minimum for the linear as well as the bent configuration of HBO. A low energy barrier to the linear configuration BOH causes a large-amplitude motion and a strong rovibrational interaction in the molecule. Its rovibrational dynamics is different from the dynamics in bent or quasilinear triatomic molecules.

  19. Cold molecules: Formation, ro-vibrational cooling and electronic conversion

    NASA Astrophysics Data System (ADS)

    Horchani, R.

    2016-05-01

    The possibility of controlling all the motion as well as the internal quantum state of a sample of molecules is a long term goal in the cold molecules field. Although many different techniques have been used to produce ultra-cold molecules, in this paper, we will concentrate on the optical pumping technique successfully used to achieve rotational and vibrational cooling of Cs2 molecules. We will review the different photo-association schemes for molecule formation, the detection schemes through photoionization, the ro-vibrational cooling into a single level and finally the electronic conversion. In addition, we will present a theoretical model for both ro-vibrational cooling and electronic conversion that can be used for the preparation of different experiments.

  20. Theoretical studies of electronically excited states

    SciTech Connect

    Besley, Nicholas A.

    2014-10-06

    Time-dependent density functional theory is the most widely used quantum chemical method for studying molecules in electronically excited states. However, excited states can also be computed within Kohn-Sham density functional theory by exploiting methods that converge the self-consistent field equations to give excited state solutions. The usefulness of single reference self-consistent field based approaches for studying excited states is demonstrated by considering the calculation of several types of spectroscopy including the infrared spectroscopy of molecules in an electronically excited state, the rovibrational spectrum of the NO-Ar complex, core electron binding energies and the emission spectroscopy of BODIPY in water.

  1. Rovibrational analysis of the water bending vibration in the mid-infrared spectrum of atmospherically significant N2-H2O complex

    NASA Astrophysics Data System (ADS)

    Springer, S. D.; McElmurry, B. A.; Wang, Z.; Leonov, I. I.; Lucchese, R. R.; Bevan, J. W.; Coudert, L. H.

    2015-07-01

    Rovibrational transitions associated with tunneling states in the water bending vibration of the atmospherically significant N2-H2O complex have been recorded using a cw supersonic jet quantum cascade laser spectrometer at 6.2 μm. Analysis of the observed spectra is facilitated by incorporating fits of previously recorded microwave and submillimeter data. This accounts for Coriolis coupling to obtain the levels of the ground vibrational state and confirmation of assignment of the excited water bending vibration. The results are used to explore the nature of the associated water bending vibrationally excited states of the complex compared to those in other corresponding water complexes.

  2. Photo- and electroproduction of K{sup 0{Lambda}} near threshold and effects of the K{sup 0} electromagnetic form factor

    SciTech Connect

    Mart, T.

    2011-04-15

    By extending our previous isobar model to the K{sup 0{Lambda}} isospin channel, we investigate the properties of the K{sup 0{Lambda}} photo- and electroproduction at energies near threshold. It is found that the pseudovector coupling yields significantly larger cross sections. Variation of the K{sub 1} coupling constants has significant effect only on the pseudovector model. The electromagnetic form factor of the neutral kaon K{sup 0} is found to have a sizable effect on the longitudinal cross section of the K{sup 0{Lambda}} electroproduction near the threshold.

  3. Destabilizing Effect of Dynamical Friction on Fast-Particle-Driven Waves in a Near-Threshold Nonlinear Regime

    NASA Astrophysics Data System (ADS)

    Lilley, M. K.; Breizman, B. N.; Sharapov, S. E.

    2009-05-01

    The nonlinear evolution of waves excited by the resonant interaction with energetic particles, just above the instability threshold, is shown to depend on the type of relaxation process that restores the unstable distribution function. When dynamical friction dominates over diffusion in the phase space region surrounding the wave-particle resonance, an explosive evolution of the wave is found to be the only solution. This is in contrast with the case of dominant diffusion when the wave may exhibit steady-state, amplitude modulation, chaotic and explosive regimes near marginal stability. The experimentally observed differences between Alfvénic instabilities driven by neutral beam injection and those driven by ion-cyclotron resonance heating are interpreted.

  4. Rovibrationally Inelastic Atom-Molecule Collision Cross Sections from a Hard Sphere Model

    NASA Astrophysics Data System (ADS)

    Lashner, Jacob; Stewart, Brian

    2016-05-01

    Hard-shell models have long been used to elucidate the principal features of molecular energy transfer and exchange reaction in the A + BC system. Nevertheless, no three-dimensional hard-shell calculation of inelastic collision cross sections has been reported. This work aims to fill that void. A particular motivation comes from our experimental results, which show the importance of equatorial impacts in the vibrational excitation process. Working with the simple hard-sphere model, we incorporated secondary impacts, defined as those in which A strikes C after striking B. Such collisions are important in systems such as Li2 - X, in which vibrational energy transfer occurs principally through side impacts. We discuss the complexity this adds to the model and present fully three-dimensional cross sections for rovibrational excitation of an initially stationary molecule in the homonuclear A + B2 system, examining the cross section as a function of the masses and radii of the atoms. We show how the features in the cross section evolve as these parameters are varied and calculate the contribution of secondary (near-equatorial) impacts to the dynamics. We compare with recent measurements in our laboratory and with the results of quasiclassical trajectories.

  5. Rovibrational energy transfer in the He-C3 collision: potential energy surface and bound states.

    PubMed

    Denis-Alpizar, Otoniel; Stoecklin, Thierry; Halvick, Philippe

    2014-02-28

    We present a four-dimensional potential energy surface (PES) for the collision of C3 with He. Ab initio calculations were carried out at the coupled-cluster level with single and double excitations and a perturbative treatment of triple excitations, using a quadruple-zeta basis set and mid-bond functions. The global minimum of the potential energy is found to be -26.9 cm(-1) and corresponds to an almost T-shaped structure of the van der Waals complex along with a slightly bent configuration of C3. This PES is used to determine the rovibrational energy levels of the He-C3 complex using the rigid monomer approximation (RMA) and the recently developed atom-rigid bender approach at the Close Coupling level (RB-CC). The calculated dissociation energies are -9.56 cm(-1) and -9.73 cm(-1), respectively at the RMA and RB-CC levels. This is the first theoretical prediction of the bound levels of the He-C3 complex with the bending motion. PMID:24588178

  6. The ro-vibrational `conveyor belt' for all-optical lasing during laser filamentation in Nitrogen

    NASA Astrophysics Data System (ADS)

    Ivanov, Misha; Richter, Maria; Morales, Felipe; Smirnova, Olga

    2016-05-01

    Inducing and controlling lasing in the open air is an intriguing challenge. Recent experiments on laser filamentation in the air have demonstrated generation of population inversion and lasing on the 391 nm line in the nitrogen ion, which corresponds to the transition between its second excited B2Σu+ and the ground X2Σg+ electronic states. Importantly, lasing at this transition appears to be a very general effect, arising during filamentation of virtually any incident radiation, from visible to mid-infrared. We analyze the possible mechanisms that can be responsible for the generation of the population inversion between the B2Σu+ and X2Σg+ states of N2+,focusing on the interplay between tunnel ionization of neutral nitrogen to different electronic states, ultrafast laser driven electronic excitations in the ion, molecular vibrations, laser induced alignment and rotations. We show how the strong laser field creates a ro-vibrational `conveyor belt' carrying the population away from the ground electronic state X2Σg+ and enabling population inversion in B2Σu+ . We show that this mechanism is robust with respect to the incident laser wavelength, and analyze its optimization with respect to the fundamental wavelength and pulse duration.

  7. Rovibrational states of interstitial H2 in Si

    NASA Astrophysics Data System (ADS)

    Koch, S.; Lavrov, E. V.; Weber, J.

    2011-06-01

    Rovibrational Q(J) transitions of the interstitial H2 molecule in Si have been investigated by Raman scattering in the temperature range 90-388 K. In accordance with an earlier suggestion [M. Hiller, E. V. Lavrov, and J. Weber, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.74.235214 74, 235214 (2006)], it is shown that the Q(2) transition of para hydrogen couples to the TAX phonon of Si and appears in the Raman spectra at temperatures above 200 K. The results presented also indicate that the rotational J=3 state of ortho hydrogen is resonantly coupled to the OΓ phonon.

  8. Spectroscopically Accurate Calculations of the Rovibrational Energies of Diatomic Hydrogen

    NASA Astrophysics Data System (ADS)

    Perry, Jason

    2005-05-01

    The Born-Oppenheimer approximation has been used to calculate the rotational and vibrational states of diatomic hydrogen. Because it is an approximation, our group now wants to use a Born-Oppenheimer potential to calculate the electronic energy that has been corrected to match closely with spectroscopic results. We are using a code that has corrections for adiabatic, relativistic, radiative, and non-adiabatic effects. The rovibrational energies have now been calculated for both bound and quasi-bound states. We also want to compute quadrupole transition probabilities for diatomic hydrogen. These calculations aspire to investigate diatomic hydrogen in astrophysical environments.

  9. Mechanistic dissimilarities between environmentally-influenced fatigue-crack propagation at near-threshold and higher growth rates in lower-strength steels

    SciTech Connect

    Suresh, S.; Ritchie, R. O.

    1981-11-01

    The role of hydrogen gas in influencing fatigue crack propagation is examined for several classes of lower strength pressure vessel and piping steels. Based on measurements over a wide range of growth rates from 10/sup -8/ to 10/sup -2/ mm/cycle, crack propagation rates are found to be significantly higher in dehumidified gaseous hydrogen compared to moist air in two distinct regimes of crack growth, namely (i) at the intermediate range of growth typically above approx. 10/sup -5/ mm/cycle, and (ii) at the near-threshold region below approx. 10/sup -6/ mm/cycle approaching lattice dimensions per cycle. Both effects are seen at maximum stress intensities (K/sub max/) far below the sustained-load threshold stress intensity for hydrogen-assisted cracking (K/sub Iscc/). Characteristics of environmentally influenced fatigue crack growth in each regime are shown to be markedly different with regard to fractography and the effect of such variables as load ratio and frequency. It is concluded that the primary mechanisms responsible for the influence of the environment in each regime are distinctly different. Whereas corrosion fatigue behavior at intermediate growth rates can be attributed to hydrogen embrittlement processes, the primary role of moist environments at near-threshold levels is shown to involve a contribution from enhanced crack closure due to the formation of crack surface corrosion deposits at low load ratios.

  10. Quantum dynamics of rovibrational transitions in H2-H2 collisions: internal energy and rotational angular momentum conservation effects.

    PubMed

    Fonseca dos Santos, S; Balakrishnan, N; Lepp, S; Quéméner, G; Forrey, R C; Hinde, R J; Stancil, P C

    2011-06-01

    We present a full dimensional quantum mechanical treatment of collisions between two H(2) molecules over a wide range of energies. Elastic and state-to-state inelastic cross sections for ortho-H(2) + para-H(2) and ortho-H(2) + ortho-H(2) collisions have been computed for different initial rovibrational levels of the molecules. For rovibrationally excited molecules, it has been found that state-to-state transitions are highly specific. Inelastic collisions that conserve the total rotational angular momentum of the diatoms and that involve small changes in the internal energy are found to be highly efficient. The effectiveness of these quasiresonant processes increases with decreasing collision energy and they become highly state-selective at ultracold temperatures. They are found to be more dominant for rotational energy exchange than for vibrational transitions. For non-reactive collisions between ortho- and para-H(2) molecules for which rotational energy exchange is forbidden, the quasiresonant mechanism involves a purely vibrational energy transfer albeit with less efficiency. When inelastic collisions are dominated by a quasiresonant transition calculations using a reduced basis set involving only the quasiresonant channels yield nearly identical results as the full basis set calculation leading to dramatic savings in computational cost. PMID:21663358

  11. ROVIBRATIONALLY RESOLVED PHOTODISSOCIATION OF HeH{sup +}

    SciTech Connect

    Miyake, S.; Gay, C. D.; Stancil, P. C. E-mail: stancil@physast.uga.edu

    2011-07-01

    Accurate photodissociation cross sections have been obtained for the A{sup 1}{Sigma}{sup +} <- X{sup 1}{Sigma}{sup +} electronic transition of HeH{sup +} using ab initio potential curves and dipole transition moments. Partial cross sections have been evaluated for all rotational transitions from the vibrational levels v'' = 0-11 and over the entire accessible wavelength range {lambda}{lambda}100-1129. Assuming a Boltzmann distribution of the rovibrational levels of the X{sup 1}{Sigma}{sup +} state, photodissociation cross sections are presented for temperatures between 500 and 12,000 K. A similar set of calculations was performed for the pure rovibrational photodissociation in the X{sup 1}{Sigma}{sup +} electronic ground state, but covering photon wavelengths into the far-infrared. Applications of the cross sections to the destruction of HeH{sup +} in the early universe and in UV-irradiated environments such as primordial halos and protoplanetary disks are briefly discussed.

  12. Molecular Ro-vibrational Collision Rates for Infrared Modeling of Warm Interstellar Gas from Full-dimensional Quantum Calculations

    NASA Astrophysics Data System (ADS)

    Stancil, Phillip

    We propose to compute accurate collisional excitation rate coefficients for rovibrational transitions of CS, SiO, SO, NO, H_2O, and HCN due to H_2, He, or H impact. This extends our previous grant which focused on 3- and 4-atom systems to 4- and 5-atom collision complexes, with dynamics to be performed on 6-9 dimensional potential energy surfaces (PESs). This work, which uses fully quantum mechanical methods for inelastic scattering and incorporates full-dimensional PESs, pushes beyond the state-of-the-art for such calculations, as recently established by our group for rovibrational transitions in CO-H_2 in 6D. Many of the required PESs will be computed as part of this project using ab initio theory and basis sets of the highest level feasible and particular attention will be given to the long range form of the PESs. The completion of the project will result in 6 new global PESs and state-to-state rate coefficients for a large range of initial rovibrational levels for temperatures between 1 and 3000 K. The chosen collision systems correspond to cases where data are limited or lacking, are important coolants or diagnostics, and result in observable emission features in the infrared (IR). The final project results will be important for the analysis of a variety of interstellar and extragalactic environments in which the local conditions of gas density, radiation field, and/or shocks drive the level populations out of equilibrium. In such cases, collisional excitation data are critical to the accurate prediction and interpretation of observed molecular IR emission lines in protoplanetary disks, star-forming regions, planetary nebulae, embedded protostars, photodissociation regions, etc. The use of the proposed collisional excitation data will lead to deeper examination and understanding of the properties of many astrophysical environments, hence elevating the scientific return from the upcoming JWST, as well as from current (SOFIA, Herschel, HST) and past IR missions

  13. Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules

    NASA Astrophysics Data System (ADS)

    Yurchenko, Sergei N.; Thiel, Walter; Jensen, Per

    2007-10-01

    We present a new computational method with associated computer program TROVE (Theoretical ROVibrational Energies) to perform variational calculations of rovibrational energies for general polyatomic molecules of arbitrary structure in isolated electronic states. The (approximate) nuclear kinetic energy operator is represented as an expansion in terms of internal coordinates. The main feature of the computational scheme is a numerical construction of the kinetic energy operator, which is an integral part of the computation process. Thus the scheme is self-contained, i.e., it requires no analytical pre-derivation of the kinetic energy operator. It is also general, since it can be used in connection with any internal coordinates. The method represents an extension of our model for pyramidal XY 3 molecules reported previously [S.N. Yurchenko, M. Carvajal, P. Jensen, H. Lin, J.J. Zheng, W. Thiel, Mol. Phys. 103 (2005) 359]. Non-rigid molecules are treated in the Hougen-Bunker-Johns approach [J.T. Hougen, P.R. Bunker, J.W.C. Johns, J. Mol. Spectrosc. 34 (1970) 136]. In this case, the variational calculations employ a numerical finite basis representation for the large-amplitude motion using basis functions that are generated by Numerov-Cooley integration of the appropriate one-dimensional Schrödinger equation.

  14. Effect of absorbed hydrogen on the microstructure in the vicinity of near-threshold fatigue cracks in low-alloy steel

    SciTech Connect

    Heldt, J.; Kaesche, H.

    1997-12-01

    The influence of a dry hydrogen environment on near-threshold crack growth propagation rates of fatigue cracks in a low-alloy spheroidized steel was investigated. For separation of environmental and mechanically induced effects, fatigue tests in an ultra-high vacuum (UHV) environment were taken as reference. On a macroscopic scale, the authors found a significant acceleration of the propagation rates of cracks exposed to a dry hydrogen atmosphere compared to tests in an inert environment. The electron-microscopic characterization of the microstructure in the vicinity of cracks revealed that the acceleration of fatigue propagation by hydrogen can be rationalized by a hydrogen-involved fatigue damage mechanism. Furthermore, it was concluded that hydrogen enhances the dislocation mobility. This effect aids in the formation of dislocation cellular structure in the cyclic plastic zone. The mode of fracture itself is ductile transgranular and appears to be unchanged by absorption of hydrogen at the crack tip.

  15. Rovibrational bound states of neon trimer: quantum dynamical calculation of all eigenstate energy levels and wavefunctions.

    PubMed

    Yang, Benhui; Chen, Wenwu; Poirier, Bill

    2011-09-01

    Exact quantum dynamics calculations of the eigenstate energy levels and wavefunctions for all bound rovibrational states of the Ne(3) trimer (J = 0-18) have been performed using the ScalIT suite of parallel codes. These codes employ a combination of highly efficient methods, including phase-space optimized discrete variable representation, optimal separable basis, and preconditioned inexact spectral transform methods, together with an effective massive parallelization scheme. The Ne(3) energy levels and wavefunctions were computed using a pair-wise Lennard-Jones potential. Jacobi coordinates were used for the calculations, but to identify just those states belonging to the totally symmetric irreducible representation of the G(12) complete nuclear permutation-inversion group, wavefunctions were plotted in hyperspherical coordinates. "Horseshoe" states were observed above the isomerization barrier, but the horseshoe localization effect is weaker than in Ar(3). The rigid rotor model is found to be applicable for only the ground and first excited vibrational states at low J; fitted rotational constant values are presented. PMID:21913762

  16. Gas Phase Rovibrational Spectroscopy of Dmso, Part II: Towards the Terahertz Observation of 4-FOLD Clusters

    NASA Astrophysics Data System (ADS)

    Cuisset, Arnaud; Martin-Drumel, Marie-Aline; Hindle, Francis; Mouret, Gael; Sadovskii, Dmitrii A.

    2013-06-01

    Benefiting of the exceptional properties of the AILES synchrotron beamline, the gas phase Far-IR spectrum of DMSO has been recorded and resolved. The rovibrational analysis allowed to discover a new rotational behaviour for a polyatomic molecule: the gyroscopic destabilization. In order to explain this phenomenon, we looked for four-fold energy clusters in the high resolution ground state THz spectrum of DMSO recorded with a sub-THz spectrometer based on a frequency multiplication chain. Pure rotational lines in the 5 lowest vibrationnally excited levels have been recorded below 700 GHz. With near 1000 rotational transitions assigned, high quantum numbers have been reached allowing to discover sequence of four-fold clusters in the out of plane bending mode of DMSO and to study the vibrational dependence of an unusual rotational dynamics. J. B. Brubach et al., AIP Conf. Proc., 1214, (81), 2010. A. Cuisset, L. Nanobashvili, I. Smirnova, R. Bocquet, F. Hindle, G. Mouret, O. Pirali, P. Roy, D. Sadovskii,Chem. Phys. Lett., 492,(30),2010 A. Cuisset, O. Pirali, D. Sadovskii,Phys. Rev. Lett., 109,(094101), 2012. G. Mouret, M. Guinet, A. Cuisset, L. Croizet, S. Eliet, R. Bocquet, F. Hindle, IEEE Sensors Journal, 13, 1, 2013.

  17. Near-threshold equal-loudness contours for harbor seals (Phoca vitulina) derived from reaction times during underwater audiometry: a preliminary study.

    PubMed

    Kastelein, Ronald A; Wensveen, Paul J; Terhune, John M; de Jong, Christ A F

    2011-01-01

    Equal-loudness functions describe relationships between the frequencies of sounds and their perceived loudness. This pilot study investigated the possibility of deriving equal-loudness contours based on the assumption that sounds of equal perceived loudness elicit equal reaction times (RTs). During a psychoacoustic underwater hearing study, the responses of two young female harbor seals to tonal signals between 0.125 and 100 kHz were filmed. Frame-by-frame analysis was used to quantify RT (the time between the onset of the sound stimulus and the onset of movement of the seal away from the listening station). Near-threshold equal-latency contours, as surrogates for equal-loudness contours, were estimated from RT-level functions fitted to mean RT data. The closer the received sound pressure level was to the 50% detection hearing threshold, the more slowly the animals reacted to the signal (RT range: 188-982 ms). Equal-latency contours were calculated relative to the RTs shown by each seal at sound levels of 0, 10, and 20 dB above the detection threshold at 1 kHz. Fifty percent detection thresholds are obtained with well-trained subjects actively listening for faint familiar sounds. When calculating audibility ranges of sounds for harbor seals in nature, it may be appropriate to consider levels 20 dB above this threshold. PMID:21303029

  18. Space-time resolved simulation of femtosecond nonlinear light-matter interactions using a holistic quantum atomic model: application to near-threshold harmonics.

    PubMed

    Kolesik, M; Wright, E M; Andreasen, J; Brown, J M; Carlson, D R; Jones, R J

    2012-07-01

    We introduce a new computational approach for femtosecond pulse propagation in the transparency region of gases that permits full resolution in three space dimensions plus time while fully incorporating quantum coherent effects such as high-harmonic generation and strong-field ionization in a holistic fashion. This is achieved by utilizing a one-dimensional model atom with a delta-function potential which allows for a closed-form solution for the nonlinear optical response due to ground-state to continuum transitions. It side-steps evaluation of the wave function, and offers more than one hundred-fold reduction in computation time in comparison to direct solution of the atomic Schrödinger equation. To illustrate the capability of our new computational approach, we apply it to the example of near-threshold harmonic generation in Xenon, and we also present a qualitative comparison between our model and results from an in-house experiment on extreme ultraviolet generation in a femtosecond enhancement cavity. PMID:22772302

  19. Approach to chaos in ultracold atomic and molecular physics: Statistics of near-threshold bound states for Li+CaH and Li+CaF

    NASA Astrophysics Data System (ADS)

    Frye, Matthew D.; Morita, Masato; Vaillant, Christophe L.; Green, Dermot G.; Hutson, Jeremy M.

    2016-05-01

    We calculate near-threshold bound states and Feshbach resonance positions for atom-rigid-rotor models of the highly anisotropic systems Li+CaH and Li+CaF. We perform statistical analysis on the resonance positions to compare with the predictions of random matrix theory. For Li+CaH with total angular momentum J =0 we find fully chaotic behavior in both the nearest-neighbor spacing distribution and the level number variance. However, for J >0 we find different behavior due to the presence of a nearly conserved quantum number. Li+CaF (J =0 ) also shows apparently reduced levels of chaotic behavior despite its stronger effective coupling. This may indicate the development of another good quantum number relating to a bending motion of the complex. However, continuously varying the rotational constant over a wide range shows unexpected structure in the degree of chaotic behavior, including a dramatic reduction around the rotational constant of CaF. This demonstrates the complexity of the relationship between coupling and chaotic behavior.

  20. The structure of disks around Herbig Ae/Be stars as traced by CO ro-vibrational emission

    NASA Astrophysics Data System (ADS)

    van der Plas, G.; van den Ancker, M. E.; Waters, L. B. F. M.; Dominik, C.

    2015-02-01

    Aims: We study the emission and absorption of CO ro-vibrational lines in the spectra of intermediate mass pre-main-sequence stars with the aim to determine both the spatial distribution of the CO gas and its physical properties. We also aim to correlate CO emission properties with disk geometry. Methods: Using high-resolution spectra containing fundamental and first overtone CO ro-vibrational emission, observed with CRIRES on the VLT, we probe the physical properties of the circumstellar gas by studying its kinematics and excitation conditions. Results: We detect and spectrally resolve CO fundamental ro-vibrational emission in 12 of the 13 stars observed, and in two cases in absorption. Conclusions: Keeping in mind that we studied a limited sample, we find that the physical properties and spatial distribution of the CO gas correlate with disk geometry. Flaring disks show highly excited CO fundamental emission up to vu = 5, while self-shadowed disks show CO emission that is not as highly excited. Rotational temperatures range between 250-2000 K. The 13CO rotational temperatures are lower than those of 12CO. The vibrational temperatures in self-shadowed disks are similar to or slightly below the rotational temperatures, suggesting that thermal excitation or IR pumping is important in these lines. In flaring disks the vibrational temperatures reach as high as 6000 K, suggesting fluorescent pumping. Using a simple kinematic model we show that the CO inner radius of the emitting region is ≈10 au for flaring disks and ≤1 au for self-shadowed disks. Comparison with hot dust and other gas tracers shows that CO emission from the disks around Herbig Ae/Be stars, in contrast to T Tauri stars, does not necessarily trace the circumstellar disk up to, or inside the dust sublimation radius, Rsubl. Rather, the onset of the CO emission starts from ≈Rsubl for self-shadowed disks, to tens of Rsubl for flaring disks. It has recently been postulated that group I Herbig stars may

  1. Rovibrational states of Wigner molecules in spherically symmetric confining potentials.

    PubMed

    Cioslowski, Jerzy

    2016-08-01

    The strong-localization limit of three-dimensional Wigner molecules, in which repulsively interacting particles are confined by a weak spherically symmetric potential, is investigated. An explicit prescription for computation of rovibrational wavefunctions and energies that are asymptotically exact at this limit is presented. The prescription is valid for systems with arbitrary angularly-independent interparticle and confining potentials, including those involving Coulombic and screened (i.e., Yukawa/Debye) interactions. The necessary derivations are greatly simplified by explicit constructions of the Eckart frame and the parity-adapted primitive wavefunctions. The performance of the new formalism is illustrated with the three- and four-electron harmonium atoms at their strong-correlation limits. In particular, the involvement of vibrational modes with the E symmetry is readily pinpointed as the origin of the "anomalous" weak-confinement behavior of the (1)S+ state of the four-electron species that is absent in its (1)D+ companion of the strong-confinement regime. PMID:27497548

  2. Experimental rovibrational constants and equilibrium structure of phosphorus trifluoride

    NASA Astrophysics Data System (ADS)

    Najib, Hamid

    2014-11-01

    Thanks to recent high-resolution Fourier transform infrared (FTIR) and pure rotational (RF/CM/MMW) measurements, several experimental values of the rotation-vibration parameters of the oblate molecule PF3 have been extracted, contributing thus to the knowledge of the molecular potential of phosphorus trifluoride. The data used are those of the fundamental, overtone and combination bands studied in the 300-1500 cm-1 range. The new values are in good agreement with ones determined at low resolution, but significantly more accurate. The agreement is excellent with the available values determined by ab initio HF-SCF calculations employing the TZP/TZ2P triple-zeta basis. From the recent experimental rovibrational interaction constants αC and αB, new accurate equilibrium rotational constants Ce and Be have been derived for the symmetric top molecule PF3, which were used to derive the equilibrium geometry of this molecule: re(F-P) = 1.560986 (43) Å; θe(FPF) = 97.566657 (64)°.

  3. Rovibrational states of Wigner molecules in spherically symmetric confining potentials

    NASA Astrophysics Data System (ADS)

    Cioslowski, Jerzy

    2016-08-01

    The strong-localization limit of three-dimensional Wigner molecules, in which repulsively interacting particles are confined by a weak spherically symmetric potential, is investigated. An explicit prescription for computation of rovibrational wavefunctions and energies that are asymptotically exact at this limit is presented. The prescription is valid for systems with arbitrary angularly-independent interparticle and confining potentials, including those involving Coulombic and screened (i.e., Yukawa/Debye) interactions. The necessary derivations are greatly simplified by explicit constructions of the Eckart frame and the parity-adapted primitive wavefunctions. The performance of the new formalism is illustrated with the three- and four-electron harmonium atoms at their strong-correlation limits. In particular, the involvement of vibrational modes with the E symmetry is readily pinpointed as the origin of the "anomalous" weak-confinement behavior of the 1S+ state of the four-electron species that is absent in its 1D+ companion of the strong-confinement regime.

  4. Near-threshold (7)Li(p,n)(7)Be neutrons on the practical conditions using thick Li-target and Gaussian proton energies for BNCT.

    PubMed

    Kobayashi, Tooru; Hayashizaki, Noriyosu; Katabuchi, Tatsuya; Tanaka, Kenichi; Bengua, Gerard; Nakao, Noriaki; Kosako, Kazuaki

    2014-06-01

    The near threshold (7)Li(p,n)(7)Be neutrons generated by incident proton energy having Gaussian distribution with mean energies from 1.85 to 1.95MeV, were studied as a practical neutron source for BNCT wherein an RFQ accelerator and a thick Li-target are used. Gaussian energy distributions with the standard deviation of 0, 10, 20 and 40keV for mean proton energies from 1.85 to 1.95MeV were surveyed in 0.01MeV increments. A thick liquid Li-target whose dimensions were established in our previous experiments (i.e., 1mm-thick with 50mm width and 50mm length) was considered in this study. The suitable incident proton energy and physical dimensions of Pb layer which serves as a gamma absorber and a Polyethylene layer which is used as a BDE were surveyed by means of the concepts of TPD. Dose distribution were calculated by using MCNP5. A proton beam with mean energy of 1.92MeV and a Gaussian energy distribution with a standard deviation of 20keV at a current of 10mA was selected from the viewpoint of irradiation time and practically achievable proton current. The suitable thicknesses of Pb gamma absorber was estimated to be about 3cm. The estimated thickness of the polyethylene BDE was about 24mm for an ideal proton current of 13mA, and was 18mm for a practical proton current of 10mA. PMID:24491682

  5. Conflict Resolution as Near-Threshold Decision-Making: A Spiking Neural Circuit Model with Two-Stage Competition for Antisaccadic Task.

    PubMed

    Lo, Chung-Chuan; Wang, Xiao-Jing

    2016-08-01

    Automatic responses enable us to react quickly and effortlessly, but they often need to be inhibited so that an alternative, voluntary action can take place. To investigate the brain mechanism of controlled behavior, we investigated a biologically-based network model of spiking neurons for inhibitory control. In contrast to a simple race between pro- versus anti-response, our model incorporates a sensorimotor remapping module, and an action-selection module endowed with a "Stop" process through tonic inhibition. Both are under the modulation of rule-dependent control. We tested the model by applying it to the well known antisaccade task in which one must suppress the urge to look toward a visual target that suddenly appears, and shift the gaze diametrically away from the target instead. We found that the two-stage competition is crucial for reproducing the complex behavior and neuronal activity observed in the antisaccade task across multiple brain regions. Notably, our model demonstrates two types of errors: fast and slow. Fast errors result from failing to inhibit the quick automatic responses and therefore exhibit very short response times. Slow errors, in contrast, are due to incorrect decisions in the remapping process and exhibit long response times comparable to those of correct antisaccade responses. The model thus reveals a circuit mechanism for the empirically observed slow errors and broad distributions of erroneous response times in antisaccade. Our work suggests that selecting between competing automatic and voluntary actions in behavioral control can be understood in terms of near-threshold decision-making, sharing a common recurrent (attractor) neural circuit mechanism with discrimination in perception. PMID:27551824

  6. Conflict Resolution as Near-Threshold Decision-Making: A Spiking Neural Circuit Model with Two-Stage Competition for Antisaccadic Task

    PubMed Central

    Wang, Xiao-Jing

    2016-01-01

    Automatic responses enable us to react quickly and effortlessly, but they often need to be inhibited so that an alternative, voluntary action can take place. To investigate the brain mechanism of controlled behavior, we investigated a biologically-based network model of spiking neurons for inhibitory control. In contrast to a simple race between pro- versus anti-response, our model incorporates a sensorimotor remapping module, and an action-selection module endowed with a “Stop” process through tonic inhibition. Both are under the modulation of rule-dependent control. We tested the model by applying it to the well known antisaccade task in which one must suppress the urge to look toward a visual target that suddenly appears, and shift the gaze diametrically away from the target instead. We found that the two-stage competition is crucial for reproducing the complex behavior and neuronal activity observed in the antisaccade task across multiple brain regions. Notably, our model demonstrates two types of errors: fast and slow. Fast errors result from failing to inhibit the quick automatic responses and therefore exhibit very short response times. Slow errors, in contrast, are due to incorrect decisions in the remapping process and exhibit long response times comparable to those of correct antisaccade responses. The model thus reveals a circuit mechanism for the empirically observed slow errors and broad distributions of erroneous response times in antisaccade. Our work suggests that selecting between competing automatic and voluntary actions in behavioral control can be understood in terms of near-threshold decision-making, sharing a common recurrent (attractor) neural circuit mechanism with discrimination in perception. PMID:27551824

  7. Direct Electron Impact Excitation of Rydberg-Valence States of Molecular Nitrogen

    NASA Astrophysics Data System (ADS)

    Malone, C. P.; Johnson, P. V.; Liu, X.; Ajdari, B.; Muleady, S.; Kanik, I.; Khakoo, M. A.

    2012-12-01

    .82eV. This effort is to provide improved cross sections for these RV states, in particular for the b‧ 1Σu+ and c‧4 1Σu+ states, with inclusion of more upper vibrational levels. Future optical emission work should include re-measurements of excitation shape functions of the singlet ungerade states utilizing better spectral resolution than past determinations (e.g., [2,4]) to avoid uncertainties associated with unresolved and/or blended spectral features as well as J-dependent predissociation. Further development of theoretical treatments of N2 excitation is also in need. We will also present analysis of our new low-energy, near-threshold excitation cross sections for the valence states of N2, including a 1Πg (v‧) levels. Acknowledgement: This work was performed at CSUF and JPL, Caltech, under contract with NASA. We gratefully acknowledge financial support through NASA's OPR and PATM programs and NSF-PHY-RUI-0096808 & -0965793 and NSF-AGS-0938223. References: [1] Ajello, J. M., M. H. Stevens, I. Stewart, et al. (2007), GRL, 34, L24204 [2] Ajello, J. M., G. K. James, and B. O. Franklin (1989), PRA, 40, 3524-56 [3] Heays, A. N., B. R. Lewis, S. T. Gibson, et al. (2012), PRA, 85, 012705 [4] James, G. K., J. M. Ajello, B. Franklin, and D. E. Shemansky (1990), JPB, 23, 2055-81 [5] Khakoo, M. A., C. P. Malone, P. V. Johnson, et al. (2008), PRA, 77, 012704 [6] Malone, C. P., P. V. Johnson, X. Liu, et al. (2012), PRA, 85, 062704

  8. Rovibrational energy transfer in the He-C{sub 3} collision: Potential energy surface and bound states

    SciTech Connect

    Denis-Alpizar, Otoniel; Stoecklin, Thierry Halvick, Philippe

    2014-02-28

    We present a four-dimensional potential energy surface (PES) for the collision of C{sub 3} with He. Ab initio calculations were carried out at the coupled-cluster level with single and double excitations and a perturbative treatment of triple excitations, using a quadruple-zeta basis set and mid-bond functions. The global minimum of the potential energy is found to be −26.9 cm{sup −1} and corresponds to an almost T-shaped structure of the van der Waals complex along with a slightly bent configuration of C{sub 3}. This PES is used to determine the rovibrational energy levels of the He-C{sub 3} complex using the rigid monomer approximation (RMA) and the recently developed atom-rigid bender approach at the Close Coupling level (RB-CC). The calculated dissociation energies are −9.56 cm{sup −1} and −9.73 cm{sup −1}, respectively at the RMA and RB-CC levels. This is the first theoretical prediction of the bound levels of the He-C{sub 3} complex with the bending motion.

  9. Evaluation of the characteristics of boron-dose enhancer (BDE) materials for BNCT using near threshold 7Li(p,n)7Be direct neutrons

    NASA Astrophysics Data System (ADS)

    Bengua, Gerard; Kobayashi, Tooru; Tanaka, Kenichi; Nakagawa, Yoshinobu

    2004-03-01

    The characteristics of a number of candidate boron-dose enhancer (BDE) materials for boron neutron capture therapy (BNCT) using near threshold 7Li(p,n)7Be direct neutrons were evaluated based on the treatable protocol depth (TPD), defined in this paper. Simulation calculations were carried out by means of MCNP-4B transport code for candidate BDE materials, namely, (C2H4)n, (C2H3F)n, (C2H2F2)n, (C2HF3)n, (C2D4)n, (C2F4)n, beryllium metal, graphite, D2O and 7LiF. Dose protocols applied were those used for intra-operative BNCT treatment for brain tumour currently used in Japan. The maximum TPD (TPDmax) for each BDE material was found to be between 4 cm and 5 cm in the order of (C2H4)n < (C2H3F)n < (C2H2F2)n < (C2HF3)n < beryllium metal < (C2D4)n < graphite < (C2F4)n < D2O < 7LiF. Based on the small and arbitrary variations in the TPDmax for these materials, an explicit advantage of a candidate BDE material could not be established from the TPDmax alone. The dependence of TPD on BDE thickness was found to be influenced by the type of BDE material. For materials with hydrogen, sharp variations in TPD were observed, while those without hydrogen exhibited more moderate fluctuations in TPD as the BDE thickness was varied. The BDE thickness corresponding to TPDmax (BDE(TPDmax)) was also found to depend on the type of BDE material used. Thicker BDE(TPDmax), obtained mostly for BDE materials without hydrogen, significantly reduced the dose rates within the phantom. The TPDmax, the dependence of TPD on BDE thickness and the BDE (TPDmax) were ascertained as appropriate optimization criteria in choosing suitable BDE materials for BNCT. Among the candidate BDE materials considered in this study, (C2H4)n was judged as the suitable material for near-surface tumours and beryllium metal for deeper tumours based on these optimization criteria and other practical considerations.

  10. Ro-vibrational properties of FeCO in the X ˜ 3Σ- and a ˜ 5Σ- electronic states: A computational molecular spectroscopy study

    NASA Astrophysics Data System (ADS)

    Hirano, Tsuneo; Nagashima, Umpei

    2015-08-01

    The present work complements our previous study of the geometry and electronic structure in the ground and low-lying electronic states of FeCO. Here, we report three-dimensional potential energy surfaces (PESs) for the 3Σ- electronic ground state and its high-spin counterpart, the excited state a ˜ 5Σ-, calculated ab initio at the MR-SDCI+Q_DK3/[5ZP ANO-RCC (Fe, C, O)] level of theory. These PESs are employed in 2nd-order-perturbation-theory and DVR3D calculations of the rotation-vibration energies and ro-vibrationally averaged structures. The equilibrium structures determined from the 3D PESs have re (Fe-C) = 1.7247 Å, re (C-O) = 1.1587 Å, and ∠e (Fe-C-O) = 180° for the X ˜ 3Σ- state, and re (Fe-C) = 1.8429 Å, re (C-O) = 1.1522 Å, and ∠e (Fe-C-O) = 180° for the a ˜ 5Σ- state. The ro-vibrationally averaged structures, determined as expectation values over DVR3D wavefunctions, have < r (Fe-C)>0 = 1.7303 Å, < r (C-O)>0 = 1.1631 Å, and < ∠ (Fe-C-O)>0 = 172.6° for the X ˜ 3Σ- state, and < r (Fe-C)>0 = 1.8471 Å, < r (C-O)>0 = 1.1568 Å, and < ∠ (Fe-C-O)>0 = 171.4° for the a ˜ 5Σ- state. The coordinate-covalent Fe-C bond in the X ˜ 3Σ- state, which elongates significantly as the molecule bends, is shown to exhibit normal large amplitude bending motion with strong coupling (manifested by the large value of the relevant third order force constant) between bending and Fe-C stretching modes. The ionic Fe-C bond in the a ˜ 5Σ- state shows anormal bending behavior due to a severe Fermi resonance which also gives rise to a large coupling between the bending and the Fe-C stretching motions, even though the corresponding third order force constant is small. The Yamada-Winnewisser quasi-linearity parameter γ0 is calculated to be -1.00 and -0.90, values characteristic for a linear molecule, for the X ˜ 3Σ- and a ˜ 5Σ- states, respectively. The ro-vibrationally averaged structures of the X ˜ 3Σ- state are discussed in detail and it is

  11. A theoretical study of the rovibrational levels of the bosonic van der Waals neon trimer.

    PubMed

    Salci, Moses; Levin, Sergey B; Elander, Nils; Yarevsky, Evgeny

    2008-10-01

    The eigenenergies and root mean square radii of the rovibrational levels (J = 0-3) of the weakly bound bosonic van der Waals neon trimer were calculated using a full angular momentum three-dimensional finite element method. The differing results of three previous studies for zero angular momentum are discussed, explained, and compared with the results presented here. PMID:19045087

  12. Rovibrational transitions of the methane-water dimer from intermolecular quantum dynamical computations.

    PubMed

    Sarka, János; Császár, Attila G; Althorpe, Stuart C; Wales, David J; Mátyus, Edit

    2016-08-17

    Rovibrational quantum nuclear motion computations, with J = 0, 1, and 2, are reported for the intermolecular degrees of freedom of the methane-water dimer, where J is the quantum number describing the overall rotation of the complex. The computations provide the first explanation of the far-infrared spectrum of this complex published in J. Chem. Phys., 1994, 100, 863. All experimentally reported rovibrational transitions, up to J = 2, can be assigned to transitions between the theoretically computed levels. The deviation of the experimental and computed rovibrational transitions is 0.5 cm(-1) for the ortho and 2 cm(-1) for the para species with a variance of 0.005 cm(-1). In addition to a lower systematic error, the overall agreement of theory and experiment is also better for the ortho species (involving ortho-H2O). Most importantly, for this species all levels of the 24-fold tunneling splitting manifold corresponding to the zero-point vibration (ZPV) are involved in at least one experimentally reported transition. For the para species there are a few energy levels in the computed ZPV manifold that are not involved in the reported experimental transitions. Furthermore, computed energy levels are identified that correspond to the ZPV tunneling splitting manifold of the secondary minimum structure of the dimer, which presumably appear in rovibrational transitions in the same energy regime as the observed transitions, but have not been experimentally reported. PMID:27390887

  13. Theoretical rovibrational line intensities in the electronic ground state of ozone

    NASA Astrophysics Data System (ADS)

    Diehr, Matthieu; Rosmus, Pavel; Carter, Stuart; Knowles, Peter J.

    2004-01-01

    First-principles calculations of absolute line intensities and rovibrational energies of ozone (16O3) are reported using potential energy and electric dipole moment functions calculated by the internally contracted MRCI approach. The rovibrational energies and eigenfunctions (up to about 8500 cm-1 and J = 64) were obtained variationally with an exact Hamiltonian in internal valence coordinates. More than 4.8 × 106 electric dipole transition matrix elements were calculated for the absolute rovibrational line intensities. They are compared with the values of the HITRAN database. The purely rotational absolute line intensities in the (000) state and the rovibrational intensities for the (001)-(000) band agree to within about 0.3 to 1% for the (010)-(000) band to within about 3 to 4%. Excellent agreement with experiment is also achieved for low-lying overtone and combination bands. Inconsistencies are found for the (100)-(000) band overlapping with the antisymmetric stretching fundamental and also for the (002)-(000) antisymmetric stretching overtone. The generated dipole moment function can be used for predicting the absorption intensities in any of the heavier isotopomers, hot bands or the rates of spontaneous emission.

  14. Rovibrational intensities and electric dipole moment function of the X2 Pi hydroxyl radical

    NASA Technical Reports Server (NTRS)

    Chackerian, C., Jr.; Goorvitch, D.; Benidar, A.; Farrenq, R.; Guelachvili, G.; Martin, P. M.; Abrams, M. C.; Davis, S. P.

    1992-01-01

    Recent work aimed at determining the absolute rovibrational transition intensities for the ground electronic state of the hydroxyl radical is reviewed. Two new sets of Fourier transform emission spectra of OH are described which were recorded at the University of Paris and at the Kitt Peak National Solar Observatory.

  15. Understanding nuclear motions in molecules: Derivation of Eckart frame ro-vibrational Hamiltonian operators via a gateway Hamiltonian operator

    SciTech Connect

    Szalay, Viktor

    2015-05-07

    A new ro-vibrational Hamiltonian operator, named gateway Hamiltonian operator, with exact kinetic energy term, T-hat, is presented. It is in the Eckart frame and it is of the same form as Watson’s normal coordinate Hamiltonian. However, the vibrational coordinates employed are not normal coordinates. The new Hamiltonian is shown to provide easy access to Eckart frame ro-vibrational Hamiltonians with exact T-hat given in terms of any desired set of vibrational coordinates. A general expression of the Eckart frame ro-vibrational Hamiltonian operator is given and some of its properties are discussed.

  16. The Effect of Approximating Some Molecular Integrals in Coupled-Cluster Calculations: Fundamental Frequencies and Rovibrational Spectroscopic Constants of Cyclopropenylidene

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Dateo, Christopher E.

    2005-01-01

    The singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, denoted CCSD(T), has been used, in conjunction with approximate integral techniques, to compute highly accurate rovibrational spectroscopic constants of cyclopropenylidene, C3H2. The approximate integral technique was proposed in 1994 by Rendell and Lee in order to avoid disk storage and input/output bottlenecks, and today it will also significantly aid in the development of algorithms for distributed memory, massively parallel computer architectures. It is shown in this study that use of approximate integrals does not impact the accuracy of CCSD(T) calculations. In addition, the most accurate spectroscopic data yet for C3H2 is presented based on a CCSD(T)/cc-pVQZ quartic force field that is modified to include the effects of core-valence electron correlation. Cyclopropenylidene is of great astronomical and astrobiological interest because it is the smallest aromatic ringed compound to be positively identified in the interstellar medium, and is thus involved in the prebiotic processing of carbon and hydrogen. The singles and doubles coupled-cluster method that includes a perturbational estimate of

  17. The power of three-dimensional imaging for an unambiguous identification of the ro-vibrational state of H2+,D2+, and HD+

    NASA Astrophysics Data System (ADS)

    Sauza, J. B.; Guillen, C. I.; Duot, A. C.; Andrianarijaona, V. M.

    2015-03-01

    We are presenting a three-dimensional imaging technique that could efficiently measure the ro-vibrational states of small diatomic molecular ions such as H2+in two steps. First, the molecular ion is sent toward a jet of alkali atoms to undergo a resonant dissociative charge exchange. Then, the positions of the fragments and their flight time difference are measured with two position sensitive detectors. From these measurements, we obtained the value of the kinetic energy release, which is directly related to the original vibrational excitation of H2+.This technique scheme was first developed by D. P. de Bruijn and J. Los (Rev. Sci. Intstrum. 53, 1020, 1982). Details and examples will be presented. Authors wish to give special thanks to Pacific Union College Student Senate in Angwin, California, for their financial support.

  18. a Rovibrational Analysis of the Water Bending Vibration in OC-H_2O and a Morphed Potential of the Complex

    NASA Astrophysics Data System (ADS)

    Rivera-Rivera, Luis A.; Springer, Sean D.; McElmurry, Blake A.; Leonov, Igor I.; Lucchese, Robert R.; Bevan, John W.; Coudert, L. H.

    2015-06-01

    Rovibrational transitions associated with tunneling states in the water bending vibration in OC-H_2O complex have been recorded using a supersonic jet quantum cascade laser spectrometer at 6.2 μm. Analysis of the resulting spectra is facilitated by incorporating fits of previously recorded microwave and submillimeter data accounting for Coriolis coupling to obtain the levels of the ground vibrational state. The results were then used to confirm assignment of the vibration and explore the nature of tunneling dynamics in associated vibrationally excited states of the complex. A seven-dimension ab initio interaction potential is constructed for the complex. The available spectroscopic data is used to generated a morphed potential. Previous prediction of the D_0 of the complex will be incorporated in the analysis.

  19. State-selected chemical reaction dynamics at the S matrix level - Final-state specificities of near-threshold processes at low and high energies

    NASA Technical Reports Server (NTRS)

    Chatfield, David C.; Truhlar, Donald G.; Schwenke, David W.

    1992-01-01

    State-to-state reaction probabilities are found to be highly final-state specific at state-selected threshold energies for the reactions O + H2 yield OH + H and H + H2 yield H2 + H. The study includes initial rotational states with quantum numbers 0-15, and the specificity is especially dramatic for the more highly rotationally excited reactants. The analysis is based on accurate quantum mechanical reactive scattering calculations. Final-state specificity is shown in general to increase with the rotational quantum number of the reactant diatom, and the trends are confirmed for both zero and nonzero values of the total angular momentum.

  20. Rovibrational States of ClHCl- Isotopomers: a Joint Theoretical and Spectroscopic Investigation

    NASA Astrophysics Data System (ADS)

    Botschwina, P.; Sebald, P.; Oswald, R.; Kawaguchi, K.

    2012-06-01

    Explicitly correlated coupled cluster theory at the CCSD(T*)-F12b level and two precise spectroscopic constants were used to construct an analytical potential energy function (PEF) for highly anharmonic ClHCl-. From variational calculations with that PEF, a large number of rovibrational energies of different isotopomers were obtained. Theory helped with assignments of lines observed by IR diode laser spectroscopy and enabled to elucidate rather complex and unusual patterns of rovibrational interactions. In addition, transition dipole moments were predicted and analyzed. T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007) G. Knizia, T. B. Adler, and H.-J. Werner, J. Chem. Phys. 130, 054104 (2009). K. Kawaguchi, J. Chem. Phys. 88, 4186 (1988).

  1. Raman investigation of ro-vibrational modes of interstitial H2 in Si

    NASA Astrophysics Data System (ADS)

    Koch, S. G.; Lavrov, E. V.; Weber, J.

    2012-08-01

    A Raman scattering study of ro-vibrational transitions Q(J) of the interstitial H2 in Si is presented. It is shown that the Q(2) mode of para hydrogen is coupled to the TAX phonon of Si. The mode appears in the spectra at temperatures above 200 K. The results presented also suggest that the Q(3) transition of ortho hydrogen is resonantly coupled to the OΓ phonon.

  2. Quasiclassical description for rovibrational spectra of tetraatomics: the case of PH 3

    NASA Astrophysics Data System (ADS)

    Kozlovskii, Borislav M.; Petrov, Sergei V.

    2006-12-01

    Some new applications of so-called Rotational Energy Surface (RES) are discussed. As shown before, the method allows to discover some important qualitative features in rovibrational spectra of triatomics - e.g., energy level clustering. While trying to generalize the results, we developed a universal numerical procedure, allowing, particularly, to predict the formation of 6-fold energy clusters in spectra of PH 3 by quasiclassical means.

  3. Phase Space Distribution Near the Self-Excited Oscillation Threshold

    NASA Astrophysics Data System (ADS)

    Dhayalan, Yuvaraj; Baskin, Ilya; Shlomi, Keren; Buks, Eyal

    2014-05-01

    We study the phase space distribution of an optomechanical cavity near the threshold of self-excited oscillation. A fully on-fiber optomechanical cavity is fabricated by patterning a suspended metallic mirror on the tip of the fiber. Optically induced self-excited oscillation of the suspended mirror is observed above a threshold value of the injected laser power. A theoretical analysis based on the Fokker-Planck equation evaluates the expected phase space distribution near threshold. A tomography technique is employed for extracting phase space distribution from the measured reflected optical power vs time in steady state. Comparison between theory and experimental results allows the extraction of the device parameters.

  4. Measurement of the /sup 12/C(/sup 3/He, /pi//sup +/)/sup 15/N reaction cross section near threshold

    SciTech Connect

    Homolka, J.; Schott, W.; Wagner, W.; Wilhelm, W.; Bent, R.D.; Fatyga, M.; Pollock, R.E.; Saber, M.; Segel, R.E.; Kienle, P.

    1988-12-01

    The pionic fusion reaction /sup 12/C(/sup 3/He,/pi//sup +/)/sup 15/N has been measured at 170.2 and 236.3 MeV bombarding energy using recoil detection. At T/sub <3/He$ = 170.2 MeV the angle-integrated cross section for the population of both the /sup 15/N/sub g.s./ and a broad group of unresolved /sup 15/N excited states between E/sub x/ = 6 and 10 MeV is less than 0.03 nb. At T/sub <3/He$ = 236.3 MeV the total cross section summed over both groups is (0.8 +- 0.2) nb.

  5. An exact variational method to calculate rovibrational spectra of polyatomic molecules with large amplitude motion.

    PubMed

    Yu, Hua-Gen

    2016-08-28

    We report a new full-dimensional variational algorithm to calculate rovibrational spectra of polyatomic molecules using an exact quantum mechanical Hamiltonian. The rovibrational Hamiltonian of system is derived in a set of orthogonal polyspherical coordinates in the body-fixed frame. It is expressed in an explicitly Hermitian form. The Hamiltonian has a universal formulation regardless of the choice of orthogonal polyspherical coordinates and the number of atoms in molecule, which is suitable for developing a general program to study the spectra of many polyatomic systems. An efficient coupled-state approach is also proposed to solve the eigenvalue problem of the Hamiltonian using a multi-layer Lanczos iterative diagonalization approach via a set of direct product basis set in three coordinate groups: radial coordinates, angular variables, and overall rotational angles. A simple set of symmetric top rotational functions is used for the overall rotation whereas a potential-optimized discrete variable representation method is employed in radial coordinates. A set of contracted vibrationally diabatic basis functions is adopted in internal angular variables. Those diabatic functions are first computed using a neural network iterative diagonalization method based on a reduced-dimension Hamiltonian but only once. The final rovibrational energies are computed using a modified Lanczos method for a given total angular momentum J, which is usually fast. Two numerical applications to CH4 and H2CO are given, together with a comparison with previous results. PMID:27586906

  6. Characteristics of boron-dose enhancer dependent on dose protocol and 10B concentration for BNCT using near-threshold 7Li(p,n)7Be direct neutrons

    NASA Astrophysics Data System (ADS)

    Tanaka, Kenichi; Kobayashi, Tooru; Bengua, Gerard; Nakagawa, Yoshinobu; Endo, Satoru; Hoshi, Masaharu

    2005-01-01

    The dependence of boron-dose enhancer (BDE) characteristics on dose protocol and 10B concentration was evaluated for BNCT using near-threshold 7Li(p,n)7Be direct neutrons. The treatable protocol depth (TPD) was utilized as an evaluation index. MCNP calculations were performed for near-threshold 7Li(p,n)7Be at a proton energy of 1.900 MeV and for a polyethylene BDE. The effect of dose protocol on BDE characteristics was reflected in terms of the optimum BDE thickness needed for maximum TPD which was found to be independent of the treatable dose but was observed to vary for different combinations of the tolerance doses for heavy charged particles and gamma rays. For the 10B concentration dependence, the TPD was increased by increasing the T/N ratio, i.e., the ratio of the 10B concentration in the tumour (10BTumour) to that in the normal tissue (10BNormal), and by increasing 10BTumour and 10BNormal at constant T/N ratio. It was found that the use of BDE becomes unnecessary from the viewpoint of increasing the TPD, when 10BTumour is over a certain level which is decided by the conditions of the dose protocol.

  7. Characteristics of boron-dose enhancer dependent on dose protocol and 10B concentration for BNCT using near-threshold 7Li(p,n)7Be direct neutrons.

    PubMed

    Tanaka, Kenichi; Kobayashi, Tooru; Bengua, Gerard; Nakagawa, Yoshinobu; Endo, Satoru; Hoshi, Masaharu

    2005-01-01

    The dependence of boron-dose enhancer (BDE) characteristics on dose protocol and 10B concentration was evaluated for BNCT using near-threshold 7Li(p,n)7Be direct neutrons. The treatable protocol depth (TPD) was utilized as an evaluation index. MCNP calculations were performed for near-threshold 7Li(p,n)7Be at a proton energy of 1.900 MeV and for a polyethylene BDE. The effect of dose protocol on BDE characteristics was reflected in terms of the optimum BDE thickness needed for maximum TPD which was found to be independent of the treatable dose but was observed to vary for different combinations of the tolerance doses for heavy charged particles and gamma rays. For the 10B concentration dependence, the TPD was increased by increasing the T/N ratio, i.e., the ratio of the 10B concentration in the tumour (10B(Tumour)) to that in the normal tissue (10B(Normal)), and by increasing 10B(Tumour) and 10B(Normal) at constant T/N ratio. It was found that the use of BDE becomes unnecessary from the viewpoint of increasing the TPD, when 10B(Tumour) is over a certain level which is decided by the conditions of the dose protocol. PMID:15715430

  8. Vibrationally excited molecular hydrogen near Herschel 36

    SciTech Connect

    Rachford, Brian L.; Snow, Theodore P.; Ross, Teresa L.

    2014-05-10

    We present the first high resolution UV spectra toward Herschel 36, a Trapezium-like system of high-mass stars contained within the Lagoon Nebula (M8, NGC 6523). The spectra reveal extreme rovibrational excitation of molecular hydrogen in material at a single velocity or very small range of velocities, with this component presumably lying near the star system and undergoing fluorescent excitation. The overall H{sub 2} excitation is similar to, but apparently larger than, that seen toward HD 37903 which previously showed the largest vibrationally excited H{sub 2} column densities seen in UV absorption spectra. While the velocities of the highly excited H{sub 2} lines are consistent within each observation, it appears that they underwent a ∼60 km s{sup –1} redshift during the 3.6 yr between observations. In neither case does the velocity of the highly excited material match the velocity of the bulk of the line-of-sight material which appears to mostly be in the foreground of M8. Recent work shows unusually excited CH and CH{sup +} lines and several unusually broad diffuse interstellar bands toward Herschel 36. Along with the H{sub 2} excitation, all of these findings appear to be related to the extreme environment within ∼0.1 pc of the massive young stellar system.

  9. Fourier transform infrared spectra in the regions near 1900 and 700 cm -1 and rovibrational analyses of the {ν 1}/{ν 4} and {ν 2}/{ν 5} fundamentals of unstable H 3SnCl, H 3SnBr, and H 3Snl studied as monoisotopic species

    NASA Astrophysics Data System (ADS)

    Bürger, Hans; Betzel, Martina; Schulz, Petra

    1987-01-01

    The IR fundamentals {ν 1}/{ν 4} near 1900 cm -1 and {ν 2}/{ν 5} near 700 cm -1 of the unstable stannyl halides H 3116Sn 35Cl, H 3116Sn 79Br, and H 3116SnI have been studied as monoisotopic species by FT spectroscopy. With a resolution of ˜0.04 cm -1, rotational J and K structure has been resolved at least in part, and rovibrational analyses have been performed. Typically, 500 data of each {a 1}/{e} band have been fitted with σ = 5 × 10 -3 cm -1. Excited state rovibrational parameters complete to second order have been determined. A HOFF-based harmonic force field has been computed, and ground state parameters and ground state geometries have been deduced by combining all presently available data. A strong Coriolis interaction between ν2 and ν5 is revealed, while the interaction between ν1 and ν4 was found to be weak. Perturbations by multiply excited rovibrational levels are important for ν4 of H 3116Sn 79Br, while all other bands (with the exception of a weak local perturbation of ν5 by 2 ν3 in H 3116Sn 35CL) appeared to be unperturbed.

  10. Multiphoton population transfer between rovibrational states of HF

    NASA Astrophysics Data System (ADS)

    Topcu, Turker; Robicheaux, Francis

    2011-05-01

    Efficient population transfer by adiabatically chirping through a multiphoton resonance in microwave driven and impulsively kicked Rydberg atoms has been reported both experimentally and theoretically. Previous work has demonstrated that the physical mechanism responsible for the transition can be viewed as a classical process in phase space as well as a quantum mechanical resonant transition. Here we report on our classical and quantum mechanical simulations in which we have exploited this mechanism to vibrationally excite an HF molecule up to | ν = 4 , J > from its ground state using an intense IR pulse. We compare one-dimensional quantum and classical models where there are no rotational degrees of freedom. We find that for low laser intensities, the transition is classically forbidden although it occurs quantum mechanically through tunneling. We show that for larger peak intensities, the transfer can be looked upon as a classical transition in phase space, similar to that observed in the atomic case. We extend our simulations to fully three-dimensional quantum calculations and investigate the effect of coupling between different rotational pathways. We briefly discuss the effect of thermal averaging over the final J-states. This work was supported by the Office of Basic Energy Sciences, U.S. Department of Energy.

  11. Rovibrational coupling in molecular nitrogen at high temperature: An atomic-level study

    NASA Astrophysics Data System (ADS)

    Valentini, Paolo; Norman, Paul; Zhang, Chonglin; Schwartzentruber, Thomas E.

    2014-05-01

    This article contains an atomic-level numerical investigation of rovibrational relaxation in molecular nitrogen at high temperature (>4000 K), neglecting dissociation. We conduct our study with the use of pure Molecular Dynamics (MD) and Classical Trajectory Calculations (CTC) Direct Simulation Monte Carlo (DSMC), verified to produce statistically identical results at the conditions of interest here. MD and CTC DSMC solely rely on the specification of a potential energy surface: in this work, the site-site Ling-Rigby potential. Additionally, dissociation is prevented by modeling the N-N bond either as a harmonic or an anharmonic spring. The selected molecular model was shown to (i) recover the shear viscosity (obtained from equilibrium pure MD Green-Kubo calculations) of molecular nitrogen over a wide range of temperatures, up to dissociation; (ii) predict well the near-equilibrium rotational relaxation behavior of N2; (iii) reproduce vibrational relaxation times in excellent accordance with the Millikan-White correlation and previous semi-classical trajectory calculations in the low temperature range, i.e., between 4000 K and 10 000 K. By simulating isothermal relaxations in a periodic box, we found that the traditional two-temperature model assumptions become invalid at high temperatures (>10 000 K), due to a significant coupling between rotational and vibrational modes for bound states. This led us to add a modification to both the Jeans and the Landau-Teller equations to include a coupling term, essentially described by an additional relaxation time for internal energy equilibration. The degree of anharmonicity of the N2 bond determines the strength of the rovibrational coupling. Although neglecting N2 dissociation only provides a partial description of a nitrogen system at very high temperatures, high-energy trends for bound-bound transitions are essential to understand nonequilibrium gas flows, with possible implications on rovibration/chemistry interaction

  12. Variability in the CO ro-vibrational lines from HD163296

    NASA Astrophysics Data System (ADS)

    Hein Bertelsen, Rosina P.; Kamp, I.; van der Plas, G.; van den Ancker, M. E.; Waters, L. B. F. M.; Thi, W.-F.; Woitke, P.

    2016-05-01

    We present for the first time a direct comparison of multi-epoch (2001-2002 and 2012) CO ro-vibrational emission lines from HD 163296. We find that both the line shapes and the FWHM (full width at half-maximum) differ between these two epochs. The FWHM of the median observed line profiles are 10-25 km s-1 larger in the earlier epoch, and confirmed double peaks are only present in high J lines from 2001 to 2002. The line wings of individual transitions are similar in the two epochs making an additional central component in the later epoch a likely explanation for the single peaks and the lower FWHM. Variations in near-infrared brightness have been reported and could be linked to the observed variations. Additionally, we use the thermo-chemical disc code PRODIMO to compare for the first time the line shapes, peak separations, FWHM, and line fluxes, to those observed. The PRODIMO model reproduces the peak separations, and low and mid J line fluxes well. The FWHM however, are overpredicted and high J line fluxes are underpredicted. We propose that a variable non-Keplerian component of the CO ro-vibrational emission, such as a disc wind or an episodic accretion funnel, is causing the difference between the two data sets collected at different epochs, and between model and observations. Additional CO ro-vibrational line detections (with cryogenic high-resolution infrared echelle spectrograph/Very Large Telescope (VLT) or Near InfraRed SPECtrometer/Keck) or [Ne II] line observations with VLT Imager and Spectrometer for mid Infrared/VLT could help to clarify the cause of the variability.

  13. Rovibrational coupling in molecular nitrogen at high temperature: An atomic-level study

    SciTech Connect

    Valentini, Paolo Norman, Paul Zhang, Chonglin Schwartzentruber, Thomas E.

    2014-05-15

    This article contains an atomic-level numerical investigation of rovibrational relaxation in molecular nitrogen at high temperature (>4000 K), neglecting dissociation. We conduct our study with the use of pure Molecular Dynamics (MD) and Classical Trajectory Calculations (CTC) Direct Simulation Monte Carlo (DSMC), verified to produce statistically identical results at the conditions of interest here. MD and CTC DSMC solely rely on the specification of a potential energy surface: in this work, the site-site Ling-Rigby potential. Additionally, dissociation is prevented by modeling the N–N bond either as a harmonic or an anharmonic spring. The selected molecular model was shown to (i) recover the shear viscosity (obtained from equilibrium pure MD Green-Kubo calculations) of molecular nitrogen over a wide range of temperatures, up to dissociation; (ii) predict well the near-equilibrium rotational relaxation behavior of N{sub 2}; (iii) reproduce vibrational relaxation times in excellent accordance with the Millikan-White correlation and previous semi-classical trajectory calculations in the low temperature range, i.e., between 4000 K and 10 000 K. By simulating isothermal relaxations in a periodic box, we found that the traditional two-temperature model assumptions become invalid at high temperatures (>10 000 K), due to a significant coupling between rotational and vibrational modes for bound states. This led us to add a modification to both the Jeans and the Landau-Teller equations to include a coupling term, essentially described by an additional relaxation time for internal energy equilibration. The degree of anharmonicity of the N{sub 2} bond determines the strength of the rovibrational coupling. Although neglecting N{sub 2} dissociation only provides a partial description of a nitrogen system at very high temperatures, high-energy trends for bound-bound transitions are essential to understand nonequilibrium gas flows, with possible implications on rovibration

  14. Rotational spectroscopy of isotopologues of silicon monoxide, SiO, and spectroscopic parameters from a combined fit of rotational and rovibrational data.

    PubMed

    Müller, Holger S P; Spezzano, Silvia; Bizzocchi, Luca; Gottlieb, Carl A; Degli Esposti, Claudio; McCarthy, Michael C

    2013-12-19

    Pure rotational transitions of silicon monoxide, involving the main ((28)Si(16)O) as well as several rare isotopic species, were observed in their ground vibrational states by employing long-path absorption spectroscopy between 86 and 825 GHz (1 ≤ J" ≤ 18). Fourier transform microwave spectroscopy was used to study the J" = 0 transition frequencies in the ground and several vibrationally excited states. The vibrational excitation of the newly studied isotopologues extend to between υ = 9 and 29 for (28)Si(17)O and (30)Si(16)O, respectively. Data were extended for some previously investigated species up to υ = 51 for the main isotopologue. The high spectral resolution allowed us to resolve the hyperfine structure in (28)Si(17)O caused by the nuclear electric quadrupole and magnetic dipole moments of (17)O for the first time, and to resolve the much smaller nuclear spin-rotation splitting for isotopic species containing (29)Si. These data were combined with previous rotational and rovibrational (infrared) data to determine an improved set of spectroscopic parameters of SiO in one global fit which takes the breakdown of the Born-Oppenheimer approximation into account. Highly accurate rotational transition frequencies for this important astronomical molecule can now be predicted well into the terahertz region with this parameter set. In addition, a more complete comparison among physical properties of group 14/16 diatomics is possible. PMID:24070172

  15. Predicting inelastic rovibrational state distributions from an energy constrained angular momentum mechanism

    NASA Astrophysics Data System (ADS)

    Marsh, R. J.; McCaffery, A. J.

    2001-06-01

    We present a quantitative version of the velocity-angular momentum plots of Besley et al. that we have used extensively to represent the key processes at work in collisional transfer mechanisms. Rotational state distributions are obtained by incorporating probability distributions of the relevant variables, and the Monte Carlo (MC) trajectory technique is used to sample these distributions. The method is illustrated with the case of weakly quasi-resonant vibration rotation transfer in A( 1Σ u+) Li2+ Ne collisions. The results show excellent agreement with published experimental data, indicating the apparent dominance of the factors governing angular momentum (AM) conversion in shaping rovibrational distributions.

  16. Molecular line lists: The ro-vibrational spectra of NaF and KF

    NASA Astrophysics Data System (ADS)

    Frohman, Daniel J.; Bernath, Peter F.; Brooke, James S. A.

    2016-01-01

    Rotation-vibration line lists for 23Na19F, 39K19F, and 41K19F in their ground electronic states are presented. Experimental data previously collected for infrared transitions up to v=8 and v=9 for KF [1] and NaF [2], respectively, and for pure rotational transitions have been used to construct potential energy curves to yield ro-vibrational energy levels. Dipole moment functions were generated from ab initio calculations using the SA-CASSCF and ACPF methods. Full line lists and partition functions are made available as supplementary data.

  17. Rovibrational hybrid fs/ps CARS using a volume Bragg grating for N₂ thermometry.

    PubMed

    Scherman, M; Nafa, M; Schmid, T; Godard, A; Bresson, A; Attal-Tretout, B; Joubert, P

    2016-02-01

    Coherent anti-Stokes Raman scattering (CARS) spectra of N2 in the hybrid femtosecond/picosecond regime have been recorded with 0.7  cm(-1) resolution. The Q-branch rovibrational structure has been resolved, making it suitable for gas-phase simultaneous rotational and vibrational thermometry applications. Resolving this spectral structure requires synchronization of a narrowband picosecond probe pulse with a broadband femtosecond pair of pump and Stokes pulses. It is achieved using a single femtosecond ytterbium-laser source and a volume Bragg grating in a compact experimental arrangement. PMID:26907404

  18. Full-Dimensional Potential Energy Surface and Ro-vibrational Levels of Dioxirane.

    PubMed

    Li, Jun; Guo, Hua

    2016-05-19

    A full-dimensional potential energy surface is developed for dioxirane based on a high-fidelity fit of ∼46,000 ab initio points at the CCSD(T)-F12a/AVTZ level. The ro-vibrational levels of dioxirane were computed using the MULTIMODE method on this potential energy surface, and the agreement with the available experimental microwave spectrum is quite satisfactory. In addition, dipole moment surfaces have been constructed from ab initio data, and they allow the prediction of the infrared (IR) spectrum. PMID:26422048

  19. Towards inclusion of excited vibrational states in ultracold molecule-molecule quantum scattering calculations

    NASA Astrophysics Data System (ADS)

    Ticknor, Christopher; Kendrick, Brian

    2016-05-01

    We report progress towards including excited vibrational states in quantum scattering calculations of NaK-NaK at ultracold temperatures. We systematically use all pair potentials to build a complete 4 body potential energy surface. We study this 4-body potential and the asymptotic ro-vibrational 2-body basis. This allows for a more complete interaction as two molecules approach each other. We study where and how vibrationally excited states influence the asymptotic 2-body ro-vibrational scattering potentials. This work is an intermediate step in performing the complete scattering calculations as we develop tools to bring together the long range, ultracold 2-body scattering problem and the short range 4-body quantum chemistry problem.

  20. Near threshold studies of photoelectron satellites

    SciTech Connect

    Heimann, P.A.

    1986-11-01

    Photoelectron spectroscopy and synchrotron radiation have been used to study correlation effects in the rare gases: He, Ne, Ar, Kr, and Xe. Two kinds of time-of-flight electron analyzers were employed to examine photoionization very close to threshold and at higher kinetic energies. Partial cross sections and angular distributions have been measured for a number of photoelectron satellites. The shake-off probability has been determined at some inner-shell resonances. 121 refs., 28 figs., 13 tabs.

  1. Baryonia and near-threshold enhancements

    NASA Astrophysics Data System (ADS)

    Deng, Chengrong; Ping, Jialun; Yang, Youchang; Wang, Fan

    2013-10-01

    The baryon-antibaryon spectrum consisting of u, d, s, c, and b quarks is studied in the color flux-tube model with a multibody confinement interaction. Numerical results indicate that many low-spin (S≤1) baryon-antibaryon states can form compact bound states and are stable against decaying into a baryon and an antibaryon. They can be searched for in e+e- annihilation and charmonium or bottomonium decay if they really exist. Multibody confinement interaction as a binding mechanism plays an important role in the formation of the baryon-antibaryon bound states; chromomagnetic interaction also provides a strong attraction in many low-spin baryon-antibaryon states. The newly reported states, X(1835), X(2370), Y(2175), Y(4360), and Yb(10890), might be interpreted as NN¯, ΔΔ¯, ΛΛ¯, ΛcΛ¯c, and ΛbΛ¯b bound states, respectively.

  2. Kaon photoproduction and electroproduction near threshold

    SciTech Connect

    Mart, T.

    2011-10-21

    We analyze the electromagnetic production of K{sup +}{Lambda} and K{sup 0}{Lambda} near their production thresholds by using isobar models. In the K{sup +}{Lambda} channel we show that the model can nicely describe the available experimental data. In the K{sup 0}{Lambda} channel we demonstrate that the K{sup 0} charge form factor has sizable effects on the longitudinal cross section. By extending the model up to W = 1730 MeV, we are able to observe the existence of the narrow P{sub 11}(J{sup p} = 1/2{sup +}) resonance in the kaon photoproduction process. It is found that the most convincing mass (width) of this resonance is 1650 MeV(5 MeV).

  3. Jost function description of near threshold resonances

    NASA Astrophysics Data System (ADS)

    Simbotin, I.; Shu, D.; Côté, R.

    2015-05-01

    The low energy behavior of cross sections for any scattering problem can be drastically affected by the presence of a resonance near the threshold. In this work, we show that any such strong dependence on energy can be accounted for in terms of the much simpler behavior of the Jost function. Although this is an old idea, see, and despite its advantages, it has not been employed widely. However, this method provides not only a theoretical tool for scattering problems in general, but also a convenient numerical approach in practice. Partially supported by AFOSR (IS), NSF (DS), and ARO (RC).

  4. Reduced dimension rovibrational variational calculations of the S(1) state of C2H2. II. The S(1) rovibrational manifold and the effects of isomerization.

    PubMed

    Changala, P Bryan; Baraban, Joshua H; Stanton, John F; Merer, Anthony J; Field, Robert W

    2014-01-14

    Reduced dimension variational calculations have been performed for the rovibrational level structure of the S1 state of acetylene. The state exhibits an unusually complicated level structure, for various reasons. First, the potential energy surface has two accessible conformers, trans and cis. The cis conformer lies about 2700 cm(-1) above the trans, and the barrier to cis-trans isomerization lies about 5000 cm(-1) above the trans minimum. The trans vibrations ν4 (torsion) and ν6 (asym. bend) interact very strongly by Darling-Dennison and Coriolis resonances, such that their combination levels and overtones form polyads with unexpected structures. Both conformers exhibit very large x36 cross-anharmonicity since the pathway to isomerization is a combination of ν6 and ν3 (sym. bend). Near the isomerization barrier, the vibrational levels show an even-odd K-staggering of their rotational levels as a result of quantum mechanical tunneling through the barrier. The present calculations address all of these complications, and reproduce the observed K-structures of the bending and C-C stretching levels with good qualitative accuracy. It is expected that they will assist with the assignment of the irregular patterns near the isomerization barrier. PMID:24437883

  5. Formation of Alkali Hydrides via Two-photon Excitation

    NASA Astrophysics Data System (ADS)

    Juarros, Elizabeth; Kirby, Kate; Coté, Robin

    2006-05-01

    Alkali hydride molecules are very polar, exhibiting large ground-state dipole moments. Ultracold sources of alkali atoms and hydrogen have been created in the laboratory. We explore theoretically the feasibility of forming such molecules from a mixture of the ultracold atomic gases, employing a two-photon stimulated radiative association process -- Raman excitation. The triplet ground state for lithium hydride is of particular interest since it supports only one bound ro-vibrational level. Using accurate molecular potential energy curves and dipole transition moments, we have calculated the rate coefficients for populating the bound ro-vibrational level of the a^3&+circ; state of LiH via the excited b^3π state. We have found that significant molecule formation rates can be realized with laser intensities and atomic densities that are attainable experimentally. Also, we have calculated the rate coefficients for populating all the vibrational levels of the X^1&+circ; state of LiH via the excited B^1π state. In this case, we have found that significant formation rates into the upper vibrational levels can be realized. We examine the spontaneous emission cascade which takes place from these upper vibrational levels on a timescale of milliseconds, and calculate the resulting rotational populations in v=0. We show that photon emission in the cascade process does not contribute to trap loss.

  6. Cryogenic exciter

    SciTech Connect

    Bray, James William; Garces, Luis Jose

    2012-03-13

    The disclosed technology is a cryogenic static exciter. The cryogenic static exciter is connected to a synchronous electric machine that has a field winding. The synchronous electric machine is cooled via a refrigerator or cryogen like liquid nitrogen. The static exciter is in communication with the field winding and is operating at ambient temperature. The static exciter receives cooling from a refrigerator or cryogen source, which may also service the synchronous machine, to selected areas of the static exciter and the cooling selectively reduces the operating temperature of the selected areas of the static exciter.

  7. Rovibrational spectroscopy using a kinetic energy operator in Eckart frame and the multi-configuration time-dependent Hartree (MCTDH) approach

    SciTech Connect

    Sadri, Keyvan Meyer, Hans-Dieter; Lauvergnat, David; Gatti, Fabien

    2014-09-21

    For computational rovibrational spectroscopy the choice of the frame is critical for an approximate separation of overall rotation from internal motions. To minimize the coupling between internal coordinates and rotation, Eckart proposed a condition [“Some studies concerning rotating axes and polyatomic molecules,” Phys. Rev. 47, 552–558 (1935)] and a frame that fulfills this condition is hence called an Eckart frame. A method is developed to introduce in a systematic way the Eckart frame for the expression of the kinetic energy operator (KEO) in the polyspherical approach. The computed energy levels of a water molecule are compared with those obtained using a KEO in the standard definition of the Body-fixed frame of the polyspherical approach. The KEO in the Eckart frame leads to a faster convergence especially for large J states and vibrationally excited states. To provide an example with more degrees of freedom, rotational states of the vibrational ground state of the trans nitrous acid (HONO) are also investigated.

  8. Leading order nonadiabatic corrections to rovibrational levels of H2, D2, and T2

    NASA Astrophysics Data System (ADS)

    Pachucki, Krzysztof; Komasa, Jacek

    2015-07-01

    An efficient computational approach to nonadiabatic effects in the hydrogen molecule (H2, D2, and T2) is presented. The electronic wave function is expanded in the James-Coolidge basis set, which enables obtaining a very high accuracy of nonadiabatic potentials. A single point convergence of the potentials with growing size of the basis set reveals a relative accuracy ranging from 10-8 to 10-13. An estimated accuracy of the leading nonadiabatic correction to the rovibrational energy levels is of the order of 10-7 cm-1. After a significant increase in the accuracy of the Born-Oppenheimer and adiabatic calculations, the nonadiabatic results presented in this report constitute another step towards highly accurate theoretical description of the hydrogen molecule.

  9. Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

    SciTech Connect

    Adam, Ahmad Y.; Jensen, Per; Yachmenev, Andrey; Yurchenko, Sergei N.

    2015-12-28

    We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH{sub 3} radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH{sub 3} in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in very good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant’s equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.

  10. Variational Calculations of Ro-Vibrational Energy Levels and Transition Intensities for Tetratomic Molecules

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    A description is given of an algorithm for computing ro-vibrational energy levels for tetratomic molecules. The expressions required for evaluating transition intensities are also given. The variational principle is used to determine the energy levels and the kinetic energy operator is simple and evaluated exactly. The computational procedure is split up into the determination of one dimensional radial basis functions, the computation of a contracted rotational-bending basis, followed by a final variational step coupling all degrees of freedom. An angular basis is proposed whereby the rotational-bending contraction takes place in three steps. Angular matrix elements of the potential are evaluated by expansion in terms of a suitable basis and the angular integrals are given in a factorized form which simplifies their evaluation. The basis functions in the final variational step have the full permutation symmetries of the identical particles. Sample results are given for HCCH and BH3.

  11. Gmat. A software tool for the computation of the rovibrational G matrix

    NASA Astrophysics Data System (ADS)

    Castro, M. E.; Niño, A.; Muñoz-Caro, C.

    2009-07-01

    Gmat is a C++ program able to compute the rovibrational G matrix in molecules of arbitrary size. This allows the building of arbitrary rovibrational Hamiltonians. In particular, the program is designed to work with the structural results of potential energy hypersurface mappings computed in computer clusters or computational Grid environments. In the present version, 1.0, the program uses internal coordinates as vibrational coordinates, with the principal axes of inertia as body-fixed system. The main design implements a complete separation of the interface and functional parts of the program. The interface part permits the automatic reading of the molecular structures from the output files of different electronic structure codes. At present, Gamess and Gaussian output files are allowed. To such an end, use is made of the object orientation polymorphism characteristic. The functional part computes numerically the derivatives of the nuclear positions respect to the vibrational coordinates. Very accurate derivatives are obtained by using central differences embedded in a nine levels Richardson extrapolation procedure. Program summaryProgram title: Gmat Catalogue identifier: AECZ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECZ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 17 023 No. of bytes in distributed program, including test data, etc.: 274 714 Distribution format: tar.gz Programming language: Standard C++ Computer: All running Linux/Windows Operating system: Linux, Windows Classification: 16.2 Nature of problem: Computation of the rovibrational G matrix in molecules of any size. This allows the building of arbitrary rovibrational Hamiltonians. It must be possible to obtain the input data from the output files of standard electronic structure codes

  12. Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical.

    PubMed

    Adam, Ahmad Y; Yachmenev, Andrey; Yurchenko, Sergei N; Jensen, Per

    2015-12-28

    We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH3 radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH3 in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in very good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant's equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role. PMID:26723670

  13. Ro-vibrational averaging of the isotropic hyperfine coupling constant for the methyl radical

    NASA Astrophysics Data System (ADS)

    Adam, Ahmad Y.; Yachmenev, Andrey; Yurchenko, Sergei N.; Jensen, Per

    2015-12-01

    We present the first variational calculation of the isotropic hyperfine coupling constant of the carbon-13 atom in the CH3 radical for temperatures T = 0, 96, and 300 K. It is based on a newly calculated high level ab initio potential energy surface and hyperfine coupling constant surface of CH3 in the ground electronic state. The ro-vibrational energy levels, expectation values for the coupling constant, and its temperature dependence were calculated variationally by using the methods implemented in the computer program TROVE. Vibrational energies and vibrational and temperature effects for coupling constant are found to be in very good agreement with the available experimental data. We found, in agreement with previous studies, that the vibrational effects constitute about 44% of the constant's equilibrium value, originating mainly from the large amplitude out-of-plane bending motion and that the temperature effects play a minor role.

  14. Calculation of converged rovibrational energies and partition function for methane using vibrational-rotational configuration interaction.

    PubMed

    Chakraborty, Arindam; Truhlar, Donald G; Bowman, Joel M; Carter, Stuart

    2004-08-01

    The rovibration partition function of CH4 was calculated in the temperature range of 100-1000 K using well-converged energy levels that were calculated by vibrational-rotational configuration interaction using the Watson Hamiltonian for total angular momenta J = 0-50 and the MULTIMODE computer program. The configuration state functions are products of ground-state occupied and virtual modals obtained using the vibrational self-consistent field method. The Gilbert and Jordan potential energy surface was used for the calculations. The resulting partition function was used to test the harmonic oscillator approximation and the separable-rotation approximation. The harmonic oscillator, rigid-rotator approximation is in error by a factor of 2.3 at 300 K, but we also propose a separable-rotation approximation that is accurate within 2% from 100 to 1000 K. PMID:15260761

  15. Rovibrational energy levels of hydrogen peroxide, studied by MULTIMODE with a reaction path Hamiltonian.

    PubMed

    Carter, S; Handy, N C

    2004-07-01

    Recently, Carter and Handy [J. Chem. Phys. 113 (2000) 987] have introduced the theory of the reaction path Hamiltonian (RPH) [J. Chem. Phys. 72 (1980) 99] into the variational scheme MULTIMODE, for the calculation of the J=0 vibrational levels of polyatomic molecules, which have a single large-amplitude motion. In this theory the reaction path coordinate s becomes the fourth dimension of the moment-of-inertia tensor, and must be treated separately from the remaining 3N-7 normal coordinates in the MULTIMODE program. In the modified program, complete integration is performed over s, and the M-mode MULTIMODE coupling approximation for the evaluation of the matrix elements applies only to the 3N-7 normal coordinates. In this paper the new algorithm is extended to the calculation of rotational-vibration energy levels (i.e. J>0) with the RPH, following from our analogous implementation for rigid molecules [Theoret. Chem. Acc. 100 (1998) 191]. The full theory is given, and all extra terms have been included to give the exact kinetic energy operator. In order to validate the new code, we report studies on hydrogen peroxide (H2O2), where the reaction path is equivalent to torsional motion. H2O2 has previously been studied variationally using a valence coordinate Hamiltonian; complete agreement for calculated rovibrational levels is obtained between the previous results and those from the new code, using the identical potential surface. MULTIMODE is now able to calculate rovibrational levels for polyatomic molecules which have one large-amplitude motion. PMID:15248993

  16. Rovibrational spectra of ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections.

    PubMed

    Huang, Xinchuan; Schwenke, David W; Lee, Timothy J

    2011-01-28

    In this work, we build upon our previous work on the theoretical spectroscopy of ammonia, NH(3). Compared to our 2008 study, we include more physics in our rovibrational calculations and more experimental data in the refinement procedure, and these enable us to produce a potential energy surface (PES) of unprecedented accuracy. We call this the HSL-2 PES. The additional physics we include is a second-order correction for the breakdown of the Born-Oppenheimer approximation, and we find it to be critical for improved results. By including experimental data for higher rotational levels in the refinement procedure, we were able to greatly reduce our systematic errors for the rotational dependence of our predictions. These additions together lead to a significantly improved total angular momentum (J) dependence in our computed rovibrational energies. The root-mean-square error between our predictions using the HSL-2 PES and the reliable energy levels from the HITRAN database for J = 0-6 and J = 7∕8 for (14)NH(3) is only 0.015 cm(-1) and 0.020∕0.023 cm(-1), respectively. The root-mean-square errors for the characteristic inversion splittings are approximately 1∕3 smaller than those for energy levels. The root-mean-square error for the 6002 J = 0-8 transition energies is 0.020 cm(-1). Overall, for J = 0-8, the spectroscopic data computed with HSL-2 is roughly an order of magnitude more accurate relative to our previous best ammonia PES (denoted HSL-1). These impressive numbers are eclipsed only by the root-mean-square error between our predictions for purely rotational transition energies of (15)NH(3) and the highly accurate Cologne database (CDMS): 0.00034 cm(-1) (10 MHz), in other words, 2 orders of magnitude smaller. In addition, we identify a deficiency in the (15)NH(3) energy levels determined from a model of the experimental data. PMID:21280738

  17. High-power electron beam tests of a liquid-lithium target and characterization study of (7)Li(p,n) near-threshold neutrons for accelerator-based boron neutron capture therapy.

    PubMed

    Halfon, S; Paul, M; Arenshtam, A; Berkovits, D; Cohen, D; Eliyahu, I; Kijel, D; Mardor, I; Silverman, I

    2014-06-01

    A compact Liquid-Lithium Target (LiLiT) was built and tested with a high-power electron gun at Soreq Nuclear Research Center (SNRC). The target is intended to demonstrate liquid-lithium target capabilities to constitute an accelerator-based intense neutron source for Boron Neutron Capture Therapy (BNCT) in hospitals. The lithium target will produce neutrons through the (7)Li(p,n)(7)Be reaction and it will overcome the major problem of removing the thermal power >5kW generated by high-intensity proton beams, necessary for sufficient therapeutic neutron flux. In preliminary experiments liquid lithium was flown through the target loop and generated a stable jet on the concave supporting wall. Electron beam irradiation demonstrated that the liquid-lithium target can dissipate electron power densities of more than 4kW/cm(2) and volumetric power density around 2MW/cm(3) at a lithium flow of ~4m/s, while maintaining stable temperature and vacuum conditions. These power densities correspond to a narrow (σ=~2mm) 1.91MeV, 3mA proton beam. A high-intensity proton beam irradiation (1.91-2.5MeV, 2mA) is being commissioned at the SARAF (Soreq Applied Research Accelerator Facility) superconducting linear accelerator. In order to determine the conditions of LiLiT proton irradiation for BNCT and to tailor the neutron energy spectrum, a characterization of near threshold (~1.91MeV) (7)Li(p,n) neutrons is in progress based on Monte-Carlo (MCNP and Geant4) simulation and on low-intensity experiments with solid LiF targets. In-phantom dosimetry measurements are performed using special designed dosimeters based on CR-39 track detectors. PMID:24387907

  18. Resolving shocked and UV excited components of H2 emission in planetary nebulae with high-resolution near-infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Kaplan, Kyle; Dinerstein, Harriet L.; Jaffe, Daniel Thomas

    2016-06-01

    Planetary nebulae (PNe) form when low and intermediate-mass stars eject their outer layers into the ISM at the end of the AGB phase. Many PNe exhibit near-infrared (NIR) emission from molecular hydrogen (H2). This NIR emission arises from radiative decay out of excited rotation-vibration (rovibrational) states. The rovibrational states can be populated by excitation to higher electronic states through absorption of a far-UV photon followed by a radiative cascade to the electronic ground state, or by collisions (e.g., in a hot gas). The two processes populate the rovibrational levels of H2 differently, so the observed emergent emission spectrum provides an effective probe of the mechanisms that excite the H2. Many PNe display line intensity ratios that are intermediate between these two processes (Otsuka et al. 2013). With the advantages of the high spectral resolution (R~40000), broad wavelength coverage (1.45-2.45 μm), and high spatial resolution of the Immersion GRating Infrared Spectrometer (IGRINS, Park et al. 2014), we are able to differentiate components in position-velocity space: we see a slowly expanding UV-excited H2 shell in the PN M 1-11 and two faster moving “bullets” of thermalized H2 that we interpret as shocked gas from a bipolar outflow. We also present observations of several other PNe that exhibit similar morphologies of thermalized and UV-excited H2 components.

  19. A proposed new diagnostic for Herbig disc geometry. FWHM versus J of CO ro-vibrational lines

    NASA Astrophysics Data System (ADS)

    Hein Bertelsen, R. P.; Kamp, I.; van der Plas, G.; van den Ancker, M. E.; Waters, L. B. F. M.; Thi, W.-F.; Woitke, P.

    2016-05-01

    Aims: The CO ro-vibrational lines observed from Herbig group II discs are often seen to be broad, while the same lines observed from group I discs are often narrow. This difference is not well understood. In this paper we explore the underlying cause for this difference and provide a pathway for a better understanding of the geometry and structure of the inner discs around Herbig Ae/Be stars. Methods: High spectral resolution infrared spectra of CO ro-vibrational emission from six Herbig Ae/Be candidate stars were taken with the CRyogenic high-resolution InfraRed Echelle Spectrograph (CRIRES) at the Very Large Telescope (VLT). From these spectra, we produce individual and co-added CO ro-vibrational line profiles. We investigate line profile shape differences, and we explore the full width at half maximum (FWHM) variations with J quantum number in the context of disc geometry. Furthermore, we put our new sources into the context of earlier observed sources to study a large sample. For comparison, we also investigate the FWHM variations with J of modelled CO ro-vibrational lines from two typical disc geometries produced with the thermochemical disc modelling code ProDiMo. Results: For our new observations of CO ro-vibrational lines, we find that the FWHM of individual lines are in the range of 10-60 km s-1. We find both narrow and broad single-peaked emission lines, but only Hen 2-80 displays double-peaked emission lines. For HD 250550, the FWHM of the CO lines increases with J value, indicating a radially extended emitting region, while Hen 2-80 shows a constant FWHM versus J behaviour, indicating a narrow emitting region. This qualitatively agrees with the two different modelled disc geometries. Comparing dust and gas inner disc geometries (inferred by the spectral energy distribution (SED) and CO ro-vibrational emission) for the expanded sample of observed Herbig discs, we find no clear correspondence between the SED (spectral energy distribution) groups of the

  20. Quantum chemical rovibrational data for the interstellar detection of c-C{sub 3}H{sup -}

    SciTech Connect

    Fortenberry, Ryan C.; Huang, Xinchuan; Crawford, T. Daniel; Lee, Timothy J. E-mail: Timothy.J.Lee@nasa.gov

    2014-12-01

    The anion chemistry of the interstellar medium (ISM) has almost exclusively been limited to linear hydrocarbons and cyanocarbons. Of the hydrocarbons, only the even n C {sub n}H{sup –} chains have been detected in the ISM, and lines hypothesized to originate with b-C{sub 3}H{sup –} have been conclusively linked to the corresponding cation, as originally claimed. However, no reason has yet been provided as to why other anions cannot form, and the cyclic form of C{sub 3}H{sup –} is actually the lowest-energy isomer on the anion's potential energy surface. As such, this work provides the necessary rovibrational reference data for the potential detection of this anion in the ISM or related laboratory experiments. Improvements over previously calculated rovibrational spectroscopic constants are contained herein along with graphical depictions of the pure rotational spectra at 100 K, 40 K, 20 K, and 2.7 K.

  1. Rovibrational states of ClHCl- isotopologues up to high J: a joint theoretical and spectroscopic investigation.

    PubMed

    Sebald, Peter; Oswald, Rainer; Botschwina, Peter; Kawaguchi, Kentarou

    2013-05-14

    Explicitly correlated coupled cluster theory at the CCSD(T*)-F12b level (T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys., 2007, 127, 221106) and two precise spectroscopic parameters (K. Kawaguchi, J. Chem. Phys., 1988, 88, 4186) were used to construct an accurate near-equilibrium analytical potential energy function (PEF) for the highly anharmonic centrosymmetric hydrogen-bonded complex ClHCl(-) (Re = 3.1153 Å). From variational calculations with that PEF, a large number of rovibrational energies of different isotopologues up to high values of the rotational quantum number J was obtained. Theory helped with the assignment of lines observed by IR diode laser spectroscopy in the ν1 + ν3 combination band of (35)ClH(35)Cl(-) and (37)ClH(35)Cl(-) and enabled us to elucidate rather subtle patterns of rovibrational interactions. Furthermore, transition dipole moments were predicted and analysed as well as unusual isotopic effects. PMID:23549111

  2. Note: Improved line strengths of rovibrational and rotational transitions within the X3Σ- ground state of NH

    NASA Astrophysics Data System (ADS)

    Brooke, James S. A.; Bernath, Peter F.; Western, Colin M.

    2015-07-01

    Recently, a line list including positions and transition strengths was published for the NH X3Σ- rovibrational and rotational transitions. The calculation of the transition strengths requires a conversion of transition matrix elements from Hund's case (b) to (a). The method of this conversion has recently been improved during other work on the OH X2Π rovibrational transitions, by removing an approximation that was present previously. The adjusted method has been applied to the NH line list, resulting in more accurate transition strengths. An updated line list is presented that contains all possible transitions with v' and v″ up to 6, and J up to between 25 and 44, depending on the band.

  3. Modelling rotations, vibrations, and rovibrational couplings in astructural molecules - a case study based on the H+5 molecular ion

    NASA Astrophysics Data System (ADS)

    Sarka, János; Fábri, Csaba; Szidarovszky, Tamás; Császár, Attila G.; Lin, Zhou; McCoy, Anne B.

    2015-07-01

    One-dimensional (1D) and two-dimensional (2D) models are investigated, which help to understand the unusual rovibrational energy-level structure of the astronomically relevant and chemically interesting astructural molecular ion H+5. Due to the very low hindering barrier characterising the 1D torsion-only vibrational model of H+5, this model yields strongly divergent energy levels. The results obtained using a realistic model for the torsion potential, including the computed (near) degeneracies, can be rationalised in terms of the model with no barrier. Coupling of the torsional motion with a single rotational degree of freedom is also investigated in detail. It is shown how the embedding-dependent rovibrational models yield energy levels that can be rationalised via the 2D vibrational model containing two independent torsions. Insight into the complex rovibrational energy level structure of the models and of H+5 is gained via variational nuclear motion and diffusion Monte Carlo computations and by the analysis of the wavefunctions they provide. The modelling results describing the transition from the zero barrier limit to the large barrier limit should prove to be useful for the important class of molecules and molecular ions that contain two weakly coupled internal rotors.

  4. The Cologne Carbon Cluster Experiment: ro-vibrational spectroscopy on C 8 and other small carbon clusters

    NASA Astrophysics Data System (ADS)

    Neubauer-Guenther, P.; Giesen, T. F.; Berndt, U.; Fuchs, G.; Winnewisser, G.

    2003-02-01

    We report on our ongoing efforts in obtaining the IR-spectra of the linear carbon cluster molecules C n with n=8-13. So far C 8, C 9, C 10, and C 13 have been recorded at Cologne. With the exception of C 8 all assignments have been secured. For C 8 a tentative assignment could be derived with the bandcenter of the σu antisymmetric stretching mode located at ν0=2067.9779 cm -1 and a preliminary rotational constant in the vibrational ground state of B″=0.02068 cm -1. The measured signal to noise ratio of the ro-vibrational band is fairly weak and thus the lower J ro-vibrational transitions can not be assigned with certainty. As a consequence the band center remains uncertain by 4 J or 0.17 cm -1. For a more reliable assignment the sensitivity of the system has to be increased by at least one order of magnitude. The envisaged sensitivity increase of our experiment will be discussed along with the intention to perform terahertz observations of the low energetic bending ro-vibrational spectra. These sub-mm wave measurements will be carried out simultaneously with the IR measurements.

  5. Rotational and rovibrational spectrum of C 15NC 15N in the region of the bending modes ν4, ν5, the combination band ν4 + ν5 and the Fermi interacting modes ν3, 2 ν4

    NASA Astrophysics Data System (ADS)

    Seibert, J. W. Günter; Winnewisser, Manfred; Winnewisser, Brenda P.; Bickelhaupt, Friedrich

    1996-02-01

    The high-resolution gas-phase Fourier transform infrared spectrum of the doubly 15N-substituted isocyanogen, C 15NC 15N, has been measured in the spectral regions 160-240 cm -1 and 390-1110 cm -1 with unapodized resolutions of 0.0017 and 0.0021 cm -1 respectively. In these experiments we were able to measure the band systems due to the excitation of the bending modes ν5 and ν4 at 190.9 cm -1 and 458.1 cm -1, a combination band system of the two bending modes ν4 + ν5 at 649.7 cm -1, as well as two band systems arising from a Fermi interaction between the twofold excited bending mode 2 ν4 and the stretching mode ν3 at 869.9 cm -1 and 960.2 cm -1 respectively. Furthermore, we have measured and assigned pure rotational transitions of C 15NC 15N in the vibrational ground state and in excited vibrational bending states lying in the microwave and the millimeter wave region between 19.9 and 20.2 GHz, 29.9 and 30.4 GHz and 120 and 440 GHz. Constants of a power series in J( J + 1) for numerous rovibrational subbands, as well as accurate molecular constants using the effective hamiltonian for linear polyatomic molecules, defined by Yamada et al. [J. Mol. Spectrosc., 112 (1985) 347], were determined.

  6. Photoionization of potassium atoms from the ground and excited states

    SciTech Connect

    Zatsarinny, O.; Tayal, S. S.

    2010-04-15

    The Dirac-based B-spline R-matrix method is used to investigate the photoionization of atomic potassium from the 4s ground and 4p, 5s-7s, 3d-5d excited states. The effect of the core polarization by the outer electron is included through the polarized pseudostates. Besides the dipole core polarization, we also found a noticeable influence of the quadrupole core polarization. We obtained excellent agreement with experiment for cross sections of the 4s photoionization, including accurate description of the near-threshold Cooper-Seaton minimum. We also obtained close agreement with experiment for the 4p photoionization, but there are unexpectedly large discrepancies with available experimental data for photoionization of the 5d and 7s excited states.

  7. Model for the hyperfine structure of electronically excited KCs molecules

    NASA Astrophysics Data System (ADS)

    Orbán, A.; Vexiau, R.; Krieglsteiner, O.; Nägerl, H.-C.; Dulieu, O.; Crubellier, A.; Bouloufa-Maafa, N.

    2015-09-01

    A model for determining the hyperfine structure of the excited electronic states of diatomic bialkali heteronuclear molecules is formulated from the atomic hyperfine interactions and is applied to the case of bosonic 39KCs and fermionic 40KCs molecules. The hyperfine structure of the potential-energy curves of the states correlated to the K (4 s 2S1 /2) +Cs (6 p 2P1 /2 ,3 /2) dissociation limits is described in terms of different coupling schemes depending on the internuclear distance R . These results provide a step in the calculation of the hyperfine structure of rovibrational levels of these excited molecular states in the perspective of the identification of efficient paths for creating ultracold ground-state KCs molecules.

  8. Rovibrational molecular populations, atoms, and negative ions in H2 and D2 magnetic multicusp discharges

    NASA Astrophysics Data System (ADS)

    Pealat, M.; Taran, J.-P. E.; Bacal, M.; Hillion, F.

    1985-06-01

    Coherent anti-Stokes Raman scattering is applied to the study of rovibrational populations in magnetic multicusp H2 and D2 discharges. This subject is of interest to negative hydrogen-ion formation by volume plasma processes. The populations of high-lying rotational states (J greater than 5) in the vibrational levels v = 0, 1, and 2 are found to be significantly higher than expected from the Boltzmann law. In H2 the net populations of the first four vibrational levels follow approximately the Boltzmann law, with the vibrational temperature of 2390 K (in a 90 V-10 A discharge at 55 micro bar). In similar discharge conditions, the population of the state v = 3 in D2 is higher than expected from the Boltzmann law. In the presence of the discharge a deficiency in H2 and D2 molecule density was observed and was attributed to the possible presence of H and D atoms. This was verified by an independent measurement of the atomic fraction and temperature. The density of negative ions, measured by the photodetachment technique, is also reported.

  9. High-Accuracy Predictions of Rovibrational Transitions for Small Molecules in Titan's Atmosphere

    NASA Astrophysics Data System (ADS)

    Fortenberry, R. C.; Huang, X.; Lee, T. J.

    2012-12-01

    Using highly accurate quantum chemical techniques, we are predicting rotational constants, vibrational frequencies, and other spectroscopic constants of the first triplet states of hydrogen cyanide (HCN) and the isoelectronic HCO+. The ground-state singlet rovibrational data has been well-documented for these systems, but with all of the photochemistry present in Titan's atmosphere, it is necessary to examine the first triplet state of these simple systems. Furthermore, Voyager 1 detected HCN in Titan's atmosphere, and it has been hypothesized that HCO+, or related systems, may be present, as well. Our approach is based on a quartic force field defined from points computed at the coupled cluster level of quantum chemical theory extrapolated out to the complete basis set limit further corrected to include effects from core correlation and relativity. This technique is known to give accuracies to within less than 1% error in the prediction of rotational constants and often accurate to within 1 cm-1 in the prediction of vibrational frequencies for various test cases. Accurate reference data is necessary for the detection of molecules in Titan's atmosphere at mid-infrared, far-infrared, and sub-millimeter wavelengths, and we are providing new information on these "old" systems.

  10. Line strengths of rovibrational and rotational transitions within the X^3Σ {^-} ground state of NH

    NASA Astrophysics Data System (ADS)

    Brooke, James S. A.; Bernath, Peter F.; Western, Colin M.; van Hemert, Marc C.; Groenenboom, Gerrit C.

    2014-08-01

    A new line list for rovibrational and rotational transitions, including fine structure, within the NH X^3Σ {^-} ground state has been created. It contains line intensities in the form of Einstein A and f-values, for all possible bands up to v' = 6, and for J up to between 25 and 44. The intensities are based on a new dipole moment function (DMF), which has been calculated using the internally contracted multi-reference configuration interaction method with an aug-cc-pV6Z basis set. The programs RKR1, LEVEL, and PGOPHER were used to calculate line positions and intensities using the most recent spectroscopic line position observations and the new DMF, including the rotational dependence on the matrix elements. The Hund's case (b) matrix elements from the LEVEL output (available as Supplement 1 of the supplementary material) have been transformed to the case (a) form required by PGOPHER. New relative intensities for the (1,0) band have been measured, and the calculated and observed Herman-Wallis effects are compared, showing good agreement. The line list (see Supplement 5 of the supplementary material) will be useful for the study of NH in astronomy, cold and ultracold molecular systems, and in the nitrogen chemistry of combustion.

  11. Line strengths of rovibrational and rotational transitions in the X2 Π ground state of OH

    NASA Astrophysics Data System (ADS)

    Brooke, James S. A.; Bernath, Peter F.; Western, Colin M.; Sneden, Christopher; Afşar, Melike; Li, Gang; Gordon, Iouli E.

    2016-01-01

    A new line list including positions and absolute transition strengths (in the form of Einstein A values and oscillator strengths) has been produced for the OH ground X2 Π state rovibrational (Meinel system) and pure rotational transitions. All possible transitions are included with v‧ and v ″ up to 13, and J up to between 9.5 and 59.5, depending on the band. An updated fit to determine molecular constants has been performed, which includes some new rotational data and a simultaneous fitting of all molecular constants. The absolute transition strengths are based on a new dipole moment function, which is a combination of two high level ab initio calculations. The calculations show good agreement with an experimental v = 1 lifetime, experimental μv values, and Δv=2 line intensity ratios from an observed spectrum. To achieve this good agreement, an alteration in the method of converting matrix elements from Hund's case (b) to (a) was made. Partitions sums have been calculated using the new energy levels, for the temperature range 5-6000 K, which extends the previously available (in HITRAN) 70-3000 K range. The resulting absolute transition strengths have been used to calculate O abundances in the Sun, Arcturus, and two red giants in the Galactic open and globular clusters M67 and M71. Literature data based mainly on [O I] lines are available for the Sun and Arcturus, and excellent agreement is found.

  12. High-level theoretical rovibrational spectroscopy beyond fc-CCSD(T): The C3 molecule

    NASA Astrophysics Data System (ADS)

    Schröder, Benjamin; Sebald, Peter

    2016-01-01

    An accurate local (near-equilibrium) potential energy surface (PES) is reported for the C3 molecule in its electronic ground state ( X ˜ 1 Σg + ). Special care has been taken in the convergence of the potential relative to high-order correlation effects, core-valence correlation, basis set size, and scalar relativity. Based on the aforementioned PES, several rovibrational states of all 12C and 13C substituted isotopologues have been investigated, and spectroscopic parameters based on term energies up to J = 30 have been calculated. Available experimental vibrational term energies are reproduced to better than 1 cm-1 and rotational constants show relative errors of not more than 0.01%. The equilibrium bond length has been determined in a mixed experimental/theoretical approach to be 1.294 07(10) Å in excellent agreement with the ab initio composite value of 1.293 97 Å. Theoretical band intensities based on a newly developed electric dipole moment function also suggest that the infrared active (1, 11, 0)←(0, 00, 0) combination band might be observable by high-resolution spectroscopy.

  13. High-level theoretical rovibrational spectroscopy beyond fc-CCSD(T): The C3 molecule.

    PubMed

    Schröder, Benjamin; Sebald, Peter

    2016-01-28

    An accurate local (near-equilibrium) potential energy surface (PES) is reported for the C3 molecule in its electronic ground state (X̃(1)Σg (+)). Special care has been taken in the convergence of the potential relative to high-order correlation effects, core-valence correlation, basis set size, and scalar relativity. Based on the aforementioned PES, several rovibrational states of all (12)C and (13)C substituted isotopologues have been investigated, and spectroscopic parameters based on term energies up to J = 30 have been calculated. Available experimental vibrational term energies are reproduced to better than 1 cm(-1) and rotational constants show relative errors of not more than 0.01%. The equilibrium bond length has been determined in a mixed experimental/theoretical approach to be 1.294 07(10) Å in excellent agreement with the ab initio composite value of 1.293 97 Å. Theoretical band intensities based on a newly developed electric dipole moment function also suggest that the infrared active (1, 1(1), 0)←(0, 0(0), 0) combination band might be observable by high-resolution spectroscopy. PMID:26827217

  14. A Study of ro-vibrational OH Emission from Herbig Ae/Be Stars

    NASA Astrophysics Data System (ADS)

    Brittain, Sean D.; Adamkovics, Mate; Carr, John S.; Najita, Joan R.

    2016-06-01

    We present a study of ro-vibrational OH and CO emission from 21 disks around Herbig Ae/Be stars. We find that the luminosity of the OH emission is proportional to the luminosity of the CO emission over five orders of magnitude in stellar ultraviolet luminosity. We also find that the profiles of the OH and CO emission lines are similar indicating that they arise from the same radial region of the disk.The CO and OH emission are both correlated with the far ultraviolet (1300-1840Å) luminosity of the stars while the luminosity of the PAH emission is correlated with the longer wavelength ultraviolet (2450-3200Å) luminosity of the stars. Our interpretation of the observations is that the OH and CO are heated by ultraviolet photons in the same region of the disk. We also find that while disk flaring affects the PAH luminosity, it is not a factor in the luminosity of the OH and CO emission. However, transition disks with large inner holes do have systematically lower OH and CO luminosities.

  15. Rovibrational analysis of the ν4 and ν5+ ν9 bands of CHCl 2F

    NASA Astrophysics Data System (ADS)

    Albert, Sieghard; Keppler Albert, Karen; Quack, Martin

    2004-06-01

    The infrared spectrum of CHCl 2F has been measured with a new, very high resolution Fourier transform infrared spectrometer, the Bruker IFS 120 HR Zürich Prototype (ZP) 2001. The spectrum was recorded with a resolution of 0.0007 cm -1 in the range 600-2300 cm -1 at room temperature. The assignment of the rovibrational transitions has been carried out with the Giessen interactive Loomis-Wood program developed by Winnewisser et al. [J. Mol. Spectrosc. 136 (1989) 12] and the least squares adjustment has been performed with the Zürich WANG program. The spectrum has been analyzed in the ν4 region of CH 35Cl 2F ( ν˜0=744.474 cm-1) and the ν5+ ν9 regions of CH 35Cl 2F ( ν˜0=829.084 cm-1) and CH 35Cl 37ClF ( ν˜0=825.027 cm-1) using an effective Hamiltonian. Both bands are important to understand the absorption behavior of the fluorochlorohydrocarbon CHCl 2F, important in the context of atmospheric pollution as well as in laser chemistry. Local perturbations have been identified in both bands. The results are discussed in relation to molecular parity violation in the case of the chiral isotopomer CH 35Cl 37ClF.

  16. VIBRATIONALLY EXCITED HCN AROUND AFGL 2591: A PROBE OF PROTOSTELLAR STRUCTURE

    SciTech Connect

    Veach, Todd J.; Groppi, Christopher E.; Hedden, Abigail

    2013-03-10

    Vibrationally excited molecules with submillimeter rotational transitions are potentially excellent probes of physical conditions near protostars. This study uses observations of the v = 1 and v = 2 ro-vibrational modes of HCN (4-3) to probe this environment. The presence or absence and relative strengths of these ro-vibrational lines probe the gas excitation mechanism and physical conditions in warm, dense material associated with protostellar disks. We present pilot observations from the Heinrich Hertz Submillimeter Telescope and follow-up observations from the Submillimeter Array. All vibrationally excited HCN (4-3) v = 0, v = 1, and v = 2 lines were observed. The existence of the three v = 2 lines at approximately equal intensity imply collisional excitation with a density of greater than (10{sup 10} cm{sup -3}) and a temperature of >1000 K for the emitting gas. This warm, high-density material should directly trace structures formed in the protostellar envelope and disk environment. Further, the line shapes of the v = 2 emission may suggest a Keplerian disk. This Letter demonstrates the utility of this technique which is of particular interest due to the recent inauguration of the Atacama Large Millimeter Array.

  17. Influence of the Reactants Rotational Excitation on the H + D2(v = 0, j) Reactivity.

    PubMed

    Aldegunde, J; Jambrina, P G; González-Sanchez, L; Herrero, V J; Aoiz, F J

    2015-12-17

    We have analyzed the influence of the rotational excitation on the H + D2(v = 0, j) reaction through quantum mechanical (QM) and quasiclassical trajectories (QCT) calculations at a wide range of total energies. The agreement between both types of calculations is excellent. We have found that the rotational excitation largely increases the reactivity at large values of the total energy. Such an increase cannot be attributed to a stereodynamical effect but to the existence of recrossing trajectories that become reactive as the target molecule gets rotationally excited. At low total energies, however, recrossing is not significant and the reactivity evolution is dominated by changes in the collision energy; the reactivity decreases with the collision energy as it shrinks the acceptance cone. When state-to-state results are considered, rotational excitation leads to cold product's rovibrational distributions, so that most of the energy is released as recoil energy. PMID:26305719

  18. Influence of the Reactants Rotational Excitation on the H+D2(v=0, j) Reactivity

    PubMed Central

    Aldegunde, J; Jambrina, PG; González-Sanchez, L; Herrero, VJ; Aoiz, FJ

    2016-01-01

    We have analyzed the influence of the rotational excitation on the H+D2(υ=0, j) reaction through quantum mechanical (QM) and quasiclassical trajectories (QCT) calculations at a wide range of total energies. The agreement between both types of calculations is excellent. We have found that the rotational excitation largely increases the reactivity at large values of the total energy. Such increase cannot be attributed to a stereodynamical effect but to the existence of recrossing trajectories that become reactive as the target molecule gets rotationally excited. At low total energies, however, recrossing is not significant and the reactivity evolution is dominated by changes in the collision energy; the reactivity decreases with the collision energy as it shrinks the acceptance cone. When state-to-state results are considered, rotational excitation leads to cold product’s rovibrational distributions, so that most of the energy is released as recoil energy. PMID:26305719

  19. ON THE ASYMMETRY OF THE OH RO-VIBRATIONAL LINES IN HD 100546

    SciTech Connect

    Fedele, D.; Bruderer, S.; Van den Ancker, M. E.; Pascucci, I. E-mail: mvandena@eso.org

    2015-02-10

    We present multi-epoch high-spectral resolution observations with VLT/CRIRES of the OH doublet {sup 2}Π{sub 3/2} P4.5 (1+, 1–) (2.934 μm) toward the protoplanetary disk around HD 100546. The OH doublet is detected at all epochs and is spectrally resolved while nearby H{sub 2}O lines remain undetected. The OH line velocity profile is different in the three data sets: in the first epoch (2012 April, P.A. = 26°) the OH lines are symmetric and line broadening is consistent with the gas being in Keplerian rotation around the star. No OH emission is detected within a radius of 8-11 AU from the star: the line emitting region is similar in size and extent to that of the CO ro-vibrational lines. In the other two epochs (2013 March and 2014 April, P.A. = 90° and 10°, respectively) the OH lines appear asymmetric and fainter compared to 2012 April. We investigate the origin of these line asymmetries which were taken by previous authors as evidence for tidal interaction between a (unseen) massive planet and the disk. We show that the observed asymmetries can be fully explained by a misalignment of the slit of the order of 0.''04-0.''20 with respect to the stellar position. The disk is spatially resolved and the slit misalignment is likely caused by the extended dust emission which is brighter than the stellar photosphere at near-infrared wavelengths which is the wavelength used for the pointing. This can cause the photo-center of HD 100546 to be misaligned with the stellar position at near-infrared wavelengths.

  20. ATIRS package: A program suite for the rovibrational analysis of infrared spectra of asymmetric top molecules

    NASA Astrophysics Data System (ADS)

    Tasinato, N.; Pietropolli Charmet, A.; Stoppa, P.

    2007-06-01

    Nowadays high-resolution infrared spectra can be recorded quite easily and therefore it has become important to assist the rovibrational analysis, especially the assignment step, that is still fraught with many problems in the presence of perturbation effects. In this article we provide a description of ATIRS, a complete software suite developed for assisting in the rotational investigation of vibrational bands of asymmetric top molecules. This package uses the Pickett's CALPGM suite for fitting transitions and predicting line positions and is composed by three stand-alone applications: (1) Visual Loomis-Wood for the assignment of spectral lines based on Loomis-Wood type diagrams; (2) Visual CALPGM, a new graphical interface to Pickett's programs SPFIT and SPCAT; (3) Visual Spectra Simulator for the simulation of spectra. The graphical interface to the CALPGM suite is developed for asymmetric rotors. The main feature of this application is to avoid the use of the parameter codes that are here replaced employing the well known parameter names or symbols. Highlighting the regular transition sequences, Visual Loomis-Wood assists in the assignment of the spectral lines. It visualizes the description of a transition and the assignment can be simply done by mouse-clicking on the diagram; moreover its display mode feature lets to check the experimental spectrum in which all the assigned lines together with their description are reported. Visual Spectra Simulator provides a simple and functionally application that, using the calculated frequencies and intensities given by SPCAT, simulates the high-resolution infrared spectrum and compare it to the experimental one. ATIRS, freely available to the spectroscopic community, is designed to be easy to use and presents a standard graphical interface; being based on the CALPGM package it can handle forbidden transitions and perturbations among many states.

  1. Optical controling dynamic and fluctuation processes in ensemble of neurons at pulsed electrical excitation ex vivo

    NASA Astrophysics Data System (ADS)

    Akchurin, Garif G.; Seliverstov, George A.; Akchurin, Alexander G.; Akchurin, George G.

    2004-05-01

    Dynamic response of the somatic frog nerve on electrical pulsed excitation was investigated ex vivo. Strong fluctuation of consequence compound action potential in ensemble of neurons near-threshold was discovered. The nonlinear response of the Hodgkin-Huxley model neurons with external electrical pulsed was investigated and numeral results correlation with experiments. Complex dynamic of compound action potential was discovered when on-line time of stimulatory electrical pulses comparable with nerve refractory period. New techniques research nonlinear behavior using photodynamic reactions or UV-A radiation at somatic frog nerve was approved. This nonlinear dynamic regime was controlling laser induced inactivation of processes in membrane of nerve.

  2. Differential excitation spectroscopy for detection of common explosives: ammonium nitrate and urea nitrate

    NASA Astrophysics Data System (ADS)

    Hunter, Boyd V.; Cox, Jason M.; Miller, Michael A.; Hunter, Richard V.; Van Bastian, Levi; Harrison, Paul; Walters, William P.

    2015-05-01

    Differential Excitation Spectroscopy (DES) is a new pump-probe detection technique (patent-pending) which characterizes molecules based on a multi-dimensional parameterization of the rovibrational excited state structure, pump and probe interrogation frequencies, as well as the lifetimes of the excited states. Under appropriate conditions, significant modulation of the ground state can result. DES results provide a unique, simple mechanism to probe various molecules. In addition, the DES multi-dimensional parameterization provides an identification signature that is highly unique and has demonstrated high levels of immunity from interferents, providing significant practical value for high-specificity material identification. Ammonium nitrate (AN) and urea nitrate (UN) are both components commonly used in IEDs; the ability to reliably detect these chemicals is key to finding, identifying and defeating IEDs. AN and UN are complicated materials, having a number of different phases and because they are molecular crystals, there are a number of different types of interactions between the constituent atoms which must be characterized in order to understand their DES behavior. Ab initio calculations were performed on both AN and UN for various rovibrational states up to J' ≤ 3 and validated experimentally, demonstrating good agreement between theory and experiment and the very specific responses generated.

  3. Differential excitation spectroscopy for detection of chemical threats: DMMP and thiodiglycol

    NASA Astrophysics Data System (ADS)

    Hunter, Boyd V.; Cox, Jason M.; Miller, Michael A.; Harrison, Paul; Walters, William P.

    2015-05-01

    Differential Excitation Spectroscopy (DES) is a new pump-probe detection technique (patent-pending) which characterizes molecules based on a multi-dimensional parameterization of the rovibrational excited state structure, pump and probe interrogation frequencies, as well as the lifetimes of the excited states. Under appropriate conditions, significant modulation of the ground state can result. DES results provide a unique, simple mechanism to probe various molecules. In addition, the DES multi-dimensional parameterization provides an identification signature that is highly unique and has demonstrated high levels of immunity from interferents, providing significant practical value for highspecificity material identification. Dimethyl methylphosphonate (DMMP) is used as a simulant for G series nerve agents and thiodiglycol as a simulant for sulfur mustard (HD). Ab initio calculations were performed on DMMP for various rovibrational states up to J' ≤ 3 and validated experimentally, demonstrating good agreement between theory and experiment and the very specific responses generated. Thiodiglycol was investigated empirically. Optimal detection parameters were determined and mixtures of the two materials were used to demonstrate the immunity of the DES technique to interference from other materials, even those whose IR spectra show significant overlap.

  4. Communication: The ground electronic state of Si2C: Rovibrational level structure, quantum monodromy, and astrophysical implications

    NASA Astrophysics Data System (ADS)

    Reilly, Neil J.; Changala, P. Bryan; Baraban, Joshua H.; Kokkin, Damian L.; Stanton, John F.; McCarthy, Michael C.

    2015-06-01

    We report the gas-phase optical detection of Si2C near 390 nm and the first experimental investigation of the rovibrational structure of its 1A1 ground electronic state using mass-resolved and fluorescence spectroscopy and variational calculations performed on a high-level ab initio potential. From this joint study, it is possible to assign all observed Ka = 1 vibrational levels up to 3800 cm-1 with confidence, as well as a number of levels in the Ka = 0, 2, and 3 manifolds. Dixon-dip plots for the bending coordinate (ν2) allow an experimental determination of a barrier to linearity of 783(48) cm-1 (2σ), in good agreement with theory (802(9) cm-1). The calculated (Ka, ν2) eigenvalue lattice shows an archetypal example of quantum monodromy (absence of a globally valid set of quantum numbers) that is reflected by the experimentally observed rovibrational levels. The present study provides a solid foundation for infrared and optical surveys of Si2C in astronomical objects, particularly in the photosphere of N- and J-type carbon stars where the isovalent SiC2 molecule is known to be abundant.

  5. Communication: The ground electronic state of Si2C: Rovibrational level structure, quantum monodromy, and astrophysical implications.

    PubMed

    Reilly, Neil J; Changala, P Bryan; Baraban, Joshua H; Kokkin, Damian L; Stanton, John F; McCarthy, Michael C

    2015-06-21

    We report the gas-phase optical detection of Si2C near 390 nm and the first experimental investigation of the rovibrational structure of its (1)A1 ground electronic state using mass-resolved and fluorescence spectroscopy and variational calculations performed on a high-level ab initio potential. From this joint study, it is possible to assign all observed Ka = 1 vibrational levels up to 3800 cm(-1) with confidence, as well as a number of levels in the Ka = 0, 2,  and 3 manifolds. Dixon-dip plots for the bending coordinate (ν2) allow an experimental determination of a barrier to linearity of 783(48) cm(-1) (2σ), in good agreement with theory (802(9) cm(-1)). The calculated (Ka, ν2) eigenvalue lattice shows an archetypal example of quantum monodromy (absence of a globally valid set of quantum numbers) that is reflected by the experimentally observed rovibrational levels. The present study provides a solid foundation for infrared and optical surveys of Si2C in astronomical objects, particularly in the photosphere of N- and J-type carbon stars where the isovalent SiC2 molecule is known to be abundant. PMID:26093543

  6. HIGH-RESOLUTION NEAR-INFRARED SPECTROSCOPY OF HD 100546. I. ANALYSIS OF ASYMMETRIC RO-VIBRATIONAL OH EMISSION LINES

    SciTech Connect

    Liskowsky, Joseph P.; Brittain, Sean D.; Najita, Joan R.; Carr, John S.; Doppmann, Greg W.; Troutman, Matthew R. E-mail: najita@noao.edu E-mail: gdoppmann@keck.hawaii.edu

    2012-12-01

    We present observations of ro-vibrational OH and CO emission from the Herbig Be star HD 100546. The emission from both molecules arises from the inner region of the disk extending from approximately 13 AU from the central star. The velocity profiles of the OH lines are narrower than the velocity profile of the [O I] {lambda}6300 line, indicating that the OH in the disk is not cospatial with the O I. This suggests that the inner optically thin region of the disk is largely devoid of molecular gas. Unlike the ro-vibrational CO emission lines, the OH lines are highly asymmetric. We show that the average CO and average OH line profiles can be fit with a model of a disk comprised of an eccentric inner wall and a circular outer disk. In this model, the vast majority of the OH flux (75%) originates from the inner wall, while the vast majority of the CO flux (65%) originates on the surface of the disk at radii greater than 13 AU. Eccentric inner disks are predicted by hydrodynamic simulations of circumstellar disks containing an embedded giant planet. We discuss the implications of such a disk geometry in light of models of planet-disk tidal interactions and propose alternative explanations for the origin of the asymmetry.

  7. Communication: The ground electronic state of Si{sub 2}C: Rovibrational level structure, quantum monodromy, and astrophysical implications

    SciTech Connect

    Reilly, Neil J.; Kokkin, Damian L.; McCarthy, Michael C.; Changala, P. Bryan; Baraban, Joshua H.; Stanton, John F.

    2015-06-21

    We report the gas-phase optical detection of Si{sub 2}C near 390 nm and the first experimental investigation of the rovibrational structure of its {sup 1}A{sub 1} ground electronic state using mass-resolved and fluorescence spectroscopy and variational calculations performed on a high-level ab initio potential. From this joint study, it is possible to assign all observed K{sub a} = 1 vibrational levels up to 3800 cm{sup −1} with confidence, as well as a number of levels in the K{sub a} = 0, 2,  and 3 manifolds. Dixon-dip plots for the bending coordinate (ν{sub 2}) allow an experimental determination of a barrier to linearity of 783(48) cm{sup −1} (2σ), in good agreement with theory (802(9) cm{sup −1}). The calculated (K{sub a}, ν{sub 2}) eigenvalue lattice shows an archetypal example of quantum monodromy (absence of a globally valid set of quantum numbers) that is reflected by the experimentally observed rovibrational levels. The present study provides a solid foundation for infrared and optical surveys of Si{sub 2}C in astronomical objects, particularly in the photosphere of N- and J-type carbon stars where the isovalent SiC{sub 2} molecule is known to be abundant.

  8. Photoionization of N2X ¹Σg⁺, v"=0 and 1 near threshold. Preionization of the Worley–Jenkins Rydberg series.

    SciTech Connect

    Dehmer, Patricia M.; Miller, P. J.; Chupka, W. A.

    1984-01-01

    The high resolution relative photoionization cross section for N2 is reported in the wavelength region from the ionization threshold to 650 Â, with particular attention given to the region between the N₂⁺ X ²Σg⁺, v'=0 and 1 ionization limits. Cross sections from both the X ¹Σg⁺, v''=0 and 1 vibrational levels were determined in this region, and preionized members of the n ρπu ¹Πu Worley–Jenkins Rydberg series converging to N₂⁺ X ²Σg⁺, v' = 1 are observed in both spectra. In the spectrum excited from v'' = 1, the Worley–Jenkins series appears prominently as a result of good Franck–Condon overlap between the N₂⁺ X ¹Σg, v"=1 and the N₂⁺ X ²Σg⁺, v'=1 levels; the intensities of the series members decrease approximately as 1/n³, in accord with simple theoretical predictions. However, in the spectrum excited from v''=0, the Worley–Jenkins series converging to N₂⁺ X ²Σg⁺, v'=1 is weak as a result of a poor Franck–Condon overlap with the ground vibrational level; the intensities of the series members show large deviations from the simple theory as a result of channel interactions with Rydberg states converging to N₂ ⁺A ²Πu. These perturbing Rydberg states have low photoabsorptionoscillator strengths for excitation from v"=1 (in contrast to excitation from v"=0) and hence have only a small effect on the cross section from the excited vibrational level. Just as in the case of photoionization of H₂, the results demonstrate that channel interaction can redistribute the oscillator strength of a perturbing Rydberg state of low principal quantum number over a number of members of an interacting Rydberg series and that the spectral range affected by the perturber can be much greater than the width of the perturbing level.

  9. ASPIN: An all spin scattering code for atom molecule rovibrationally inelastic cross sections

    NASA Astrophysics Data System (ADS)

    López-Durán, D.; Bodo, E.; Gianturco, F. A.

    2008-12-01

    We present in this work a new computational code for the quantum calculation of integral cross sections for atom-molecule (linear) scattering processes. The atom is taken to be structureless while the molecule can be in its singlet, doublet, or triplet spin states and can be treated as either a rigid rotor or a rovibrational target. All the relevant state-to-state integral cross sections, and their sums over final states, can be calculated with the present code, for which we also describe in detail the various component routines. Program summaryProgram title: ASPIN Catalogue identifier: AEBO_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBO_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 99 596 No. of bytes in distributed program, including test data, etc.: 1 267 615 Distribution format: tar.gz Programming language: Fortran/MPI Computer: AMD OPTERON COMPUTING SYSTEMS, model TYAN GX28 (B2882) Operating system: SuSE LINUX Professional 9 RAM: 128 GB Classification: 2.6 External routines: LAPACK/BLAS Nature of problem: Scattering of a diatomic molecule in its Σ1, Σ2, or Σ3 spin states with an atom in its S1 state. Partial and integral cross sections. Solution method: The coupled channel equations that describe the scattering process are solved through the propagation of the reactance K matrix employing a modification of the Variable Phase Method [1-3]. Restrictions: Depending on the vib-rotational base used the problem may or may not fit into available RAM memory because all the runtime relevant quantities are stored on RAM memory instead of on disk. Additional comments: Both serial and parallel implementations of the program are provided. The CPC Librarian was not able to successfully run the parallel version. Running time: For simple and converged

  10. Calculation of antihydrogen formation via antiproton scattering with excited positronium

    NASA Astrophysics Data System (ADS)

    Rawlins, C. M.; Kadyrov, A. S.; Stelbovics, A. T.; Bray, I.; Charlton, M.

    2016-01-01

    The two-center convergent close-coupling method is used to calculate antihydrogen (H ¯) formation via positronium (Ps) scattering on antiprotons (p ¯) at near threshold energies. For excited Ps of energy ɛ , the 1 /ɛ behavior of the H ¯ formation cross sections is valid strictly only at the respective threshold, as is the 1 /√{ɛ } behavior for Ps in the ground state. Simple equations are given for the H ¯(n ≤4 ) formation cross sections from Ps(n ≤3 ) from zero to around 0.1 eV above threshold. Some of the implications of using p ¯-Ps collisions to form antihydrogen in beams, and held in traps, are discussed.

  11. Excited Delirium

    PubMed Central

    Takeuchi, Asia; Ahern, Terence L.; Henderson, Sean O.

    2011-01-01

    Excited (or agitated) delirium is characterized by agitation, aggression, acute distress and sudden death, often in the pre-hospital care setting. It is typically associated with the use of drugs that alter dopamine processing, hyperthermia, and, most notably, sometimes with death of the affected person in the custody of law enforcement. Subjects typically die from cardiopulmonary arrest, although the cause is debated. Unfortunately an adequate treatment plan has yet to be established, in part due to the fact that most patients die before hospital arrival. While there is still much to be discovered about the pathophysiology and treatment, it is hoped that this extensive review will provide both police and medical personnel with the information necessary to recognize and respond appropriately to excited delirium. PMID:21691475

  12. Excited baryons

    SciTech Connect

    Mukhopadhyay, N.C.

    1986-01-01

    The status of the theory of the low-energy approach to hadron structure is reviewed briefly by surveying a few relevant models. A few examples of tests needed to sort out the predictions of different models pertaining to the quark-gluon structure of hadrons are discussed, and given the resulting physics objectives, a few experimental options for excited baryon research at CFBAF are suggested. (LEW)

  13. Sexual excitement.

    PubMed

    Stoller, R J

    1976-08-01

    Sexual excitement depends on a scenario the person to be aroused has been writing since childhood. The story is an adventure, an autobiography disguised as fiction, in which the hero/heroine hides crucial intrapsychic conflicts, mysteries, screen memories of actual traumatic events and the resolution of these elements into a happy ending, best celebrated by orgasm. The function of the fantasy is to take these painful experiences and convert them to pleasure-triumph. In order to sharpen excitement-the vibration between the fear of original traumas repeating and the hope of a pleasurable conclusion this time-one introduces into the story elements of risk (approximations of the trauma) meant to prevent boredom and safety factors (sub-limnal signals to the storyteller that the risk are not truly dangerous). Sexual fantasy can be studied by means of a person's daydreams (including those chosen in magazines, books, plays, television, movies, and outright pornography), masturbatory behavior, object choice, foreplay, techniques of intercourse, or postcoital behavior. PMID:949223

  14. Limited rotational and rovibrational line lists computed with highly accurate quartic force fields and ab initio dipole surfaces.

    PubMed

    Fortenberry, Ryan C; Huang, Xinchuan; Schwenke, David W; Lee, Timothy J

    2014-02-01

    In this work, computational procedures are employed to compute the rotational and rovibrational spectra and line lists for H2O, CO2, and SO2. Building on the established use of quartic force fields, MP2 and CCSD(T) Dipole Moment Surfaces (DMSs) are computed for each system of study in order to produce line intensities as well as the transition energies. The computed results exhibit a clear correlation to reference data available in the HITRAN database. Additionally, even though CCSD(T) DMSs produce more accurate intensities as compared to experiment, the use of MP2 DMSs results in reliable line lists that are still comparable to experiment. The use of the less computationally costly MP2 method is beneficial in the study of larger systems where use of CCSD(T) would be more costly. PMID:23692860

  15. Automatic Generation of Analytic Equations for Vibrational and Rovibrational Constants from Fourth-Order Vibrational Perturbation Theory

    NASA Astrophysics Data System (ADS)

    Matthews, Devin A.; Gong, Justin Z.; Stanton, John F.

    2014-06-01

    The derivation of analytic expressions for vibrational and rovibrational constants, for example the anharmonicity constants χij and the vibration-rotation interaction constants α^B_r, from second-order vibrational perturbation theory (VPT2) can be accomplished with pen and paper and some practice. However, the corresponding quantities from fourth-order perturbation theory (VPT4) are considerably more complex, with the only known derivations by hand extensively using many layers of complicated intermediates and for rotational quantities requiring specialization to orthorhombic cases or the form of Watson's reduced Hamiltonian. We present an automatic computer program for generating these expressions with full generality based on the adaptation of an existing numerical program based on the sum-over-states representation of the energy to a computer algebra context. The measures taken to produce well-simplified and factored expressions in an efficient manner are discussed, as well as the framework for automatically checking the correctness of the generated equations.

  16. Molecular rovibrational dynamics investigated by two-photon wavepacket interferometry with phase-locked pulse pairs

    NASA Astrophysics Data System (ADS)

    Cao, Ying; Zhang, Liang; Yang, Yan; Sun, Zhenrong; Wang, Zugeng

    2007-07-01

    Time-resolved two-photon fluorescence spectra have been investigated based on wavepacket interferometry (WPI), and the wavepacket dynamics of the excited states for 4-dicyanomethylene-2-methyl-6- p-dimethyl-aminostryryl-4H-pyran (DCM) is determined by phase-locked femtosecond pulse pairs. A relative phase between the femtosecond pulse pairs can be maintained as the delay line scanning, and so the two-photon fluorescence signals will be observed to appear periodically recurring features. It indicates the constructive or destructive interference between two-photon wavepackets on the molecular excited states. The experimental results show that the phase-locked WPI has the potential applications in the wavepacket dynamics of the complicated molecular systems.

  17. Electronic and rovibrational quantum chemical analysis of C3P-: the next interstellar anion?

    NASA Astrophysics Data System (ADS)

    Fortenberry, Ryan C.; Lukemire, Joseph A.

    2015-11-01

    C3P- is analogous to the known interstellar anion C3N- with phosphorus replacing nitrogen in a simple step down the periodic table. In this work, it is shown that C3P- is likely to possess a dipole-bound excited state. It has been hypothesized and observationally supported that dipole-bound excited states are an avenue through which anions could be formed in the interstellar medium. Additionally, C3P- has a valence excited state that may lead to further stabilization of this molecule, and C3P- has a larger dipole moment than neutral C3P (˜6 D versus ˜4 D). As such, C3P- is probably a more detectable astromolecule than even its corresponding neutral radical. Highly accurate quantum chemical quartic force fields are also applied to C3P- and its singly 13C substituted isotopologues in order to provide structures, vibrational frequencies, and spectroscopic constants that may aid in its detection.

  18. Observation of rovibrational dephasing of molecules in parahydrogen crystals by frequency domain spectroscopy

    PubMed

    Katsuki; Momose

    2000-04-10

    Rotation-vibration transitions of methane molecules embedded in parahydrogen crystals were investigated through Fourier transform infrared spectroscopy. Each transition shows extremely sharp peaks with a Lorentzian line shape profile, which indicates the spectra are free from inhomogeneous broadening. The steep temperature dependence of the linewidths observed in the range between 3.7 and 8. 5 K is interpreted to be a result of the pure dephasing relaxation mechanism. A remarkable difference in population relaxation widths between stretching and bending vibrational excited states was also found. PMID:11019071

  19. Modelling non-adiabatic effects in H{sub 3}{sup +}: Solution of the rovibrational Schrödinger equation with motion-dependent masses and mass surfaces

    SciTech Connect

    Mátyus, Edit; Szidarovszky, Tamás

    2014-10-21

    Introducing different rotational and vibrational masses in the nuclear-motion Hamiltonian is a simple phenomenological way to model rovibrational non-adiabaticity. It is shown on the example of the molecular ion H{sub 3}{sup +}, for which a global adiabatic potential energy surface accurate to better than 0.1 cm{sup −1} exists [M. Pavanello, L. Adamowicz, A. Alijah, N. F. Zobov, I. I. Mizus, O. L. Polyansky, J. Tennyson, T. Szidarovszky, A. G. Császár, M. Berg et al., Phys. Rev. Lett. 108, 023002 (2012)], that the motion-dependent mass concept yields much more accurate rovibrational energy levels but, unusually, the results are dependent upon the choice of the embedding of the molecule-fixed frame. Correct degeneracies and an improved agreement with experimental data are obtained if an Eckart embedding corresponding to a reference structure of D{sub 3h} point-group symmetry is employed. The vibrational mass of the proton in H{sub 3}{sup +} is optimized by minimizing the root-mean-square (rms) deviation between the computed and recent high-accuracy experimental transitions. The best vibrational mass obtained is larger than the nuclear mass of the proton by approximately one third of an electron mass, m{sub opt,p}{sup (v)}=m{sub nuc,p}+0.31224 m{sub e}. This optimized vibrational mass, along with a nuclear rotational mass, reduces the rms deviation of the experimental and computed rovibrational transitions by an order of magnitude. Finally, it is shown that an extension of the algorithm allowing the use of motion-dependent masses can deal with coordinate-dependent mass surfaces in the rovibrational Hamiltonian, as well.

  20. High resolution ro-vibrational analysis of interacting bands ν4, ν7, ν10, and ν12 of 13C2H4

    NASA Astrophysics Data System (ADS)

    Ulenikov, O. N.; Gromova, O. V.; Bekhtereva, E. S.; Maul, C.; Bauerecker, S.; Gabona, M. G.; Tan, T. L.

    2015-01-01

    High accurate, ~ 1 ×10-4cm-1, ro-vibrational spectra of the C132H4 molecule in the region of 600-1600 cm-1 were recorded with Bruker IFS 120/125 HR Fourier transform interferometers and analyzed in the Hamiltonian model which takes into account Coriolis resonance interactions between all four bands. More than 660, 3870, 2420, and 2550 transitions belonging to the ν4, ν7, ν10, and ν12 bands were assigned in the experimental spectrum with the maximum values of quantum numbers Jmax. /Kamax ., equal to 38/10, 43/21, 33/16 and 52/18, respectively. To make the ro-vibrational analysis physically more suitable, the initial values of the rotational and centrifugal distortion parameters of the studied bands were theoretically estimated by the use of isotopic relations. On that basis, a set of 55 vibrational, rotational, centrifugal distortion, and resonance interaction parameters was obtained from the fit. They reproduce values of 2934 initial "experimental" ro-vibrational energy levels obtained from nonsaturated unblended lines (more than 9500 assigned transitions of the ν4, ν7, ν10, and ν12 bands) with the rms error drms = 0.00014cm-1. Ground state parameters of the C132H4 molecule were improved as well.

  1. Rovibrational energy transfer in the He-C3 collision: rigid bender treatment of the bending-rotation interaction and rate coefficients

    NASA Astrophysics Data System (ADS)

    Stoecklin, Thierry; Denis-Alpizar, Otoniel; Halvick, Philippe

    2015-06-01

    C3 is a molecular chain which has been observed in interstellar clouds and in comets. It is also a very floppy molecule for which the vibrational bending transitions are in the same energy range as the rotational transitions. In this paper, we apply our recently developed quantum scattering method for treating atom rigid bender inelastic collisions at the Close Coupling level to the collision of C3 by helium. This method allows us to compute the rovibrational transitions induced by collisions. The purely rotational transitions have been also calculated, using the rigid monomer approximation. The accuracy of this last approximation in the case of a system with a significant vibrational-rotational coupling is discussed. The first evaluation of the cross-sections associated with the rovibrational transitions between levels belonging to different vibrational bending levels is also presented. We observe that the propensity rule for the rovibrational transitions is a competition between the smallest Δj and the smallest transition energy. As a consequence, cross-sections and rate coefficients of vibrationally inelastic transitions can be several orders of magnitude larger than for purely rotational transitions.

  2. Electronic structure and rovibrational properties of ZnOH in the tilde{X} 2A^' electronic state: A computational molecular spectroscopy study

    NASA Astrophysics Data System (ADS)

    Hirano, Tsuneo; Andaloussi, Mounir Ben Dahman; Nagashima, Umpei; Jensen, Per

    2014-09-01

    The three-dimensional ground-state potential energy surface of ZnOH has been calculated ab initio at the MR-SDCI+Q_DK3/[QZP ANO-RCC (Zn, O, H)] level of theory and used as basis for a study of the rovibrational properties carried out by means of the program MORBID (Morse Oscillator Rigid Bender Internal Dynamics). The electronic ground state is 2A' (correlating with 2Σ+ at the linear configuration). The equilibrium structure has re(Zn-O) = 1.8028 Å, re(O-H) = 0.9606 Å, and ∠e(Zn-O-H) = 114.9°. The Zn-O bond is essentially ionic, with appreciable covalency. The bonding character is compared with those of FeOH (quasi-linear) and CsOH (linear). The rovibrationally averaged structural parameters, determined as expectation values over MORBID wavefunctions, are ⟨r(Zn-O)⟩0 = 1.8078 Å, ⟨r(O-H)⟩0 = 0.9778 Å, and ⟨∠(Zn-O-H)⟩0 = 117°. The Yamada-Winnewisser quasi-linearity parameter is found to be γ0 = 0.84, which is close to 1.0 as expected for a bent molecule. Since no experimental rovibrational spectrum has been reported thus far, this spectrum has been simulated from the ab initio potential energy and dipole moment surfaces. The amphoteric character of ZnOH is also discussed.

  3. Electronic structure and rovibrational properties of ZnOH in the X̃²A' electronic state: a computational molecular spectroscopy study.

    PubMed

    Hirano, Tsuneo; Andaloussi, Mounir Ben Dahman; Nagashima, Umpei; Jensen, Per

    2014-09-01

    The three-dimensional ground-state potential energy surface of ZnOH has been calculated ab initio at the MR-SDCI+Q_DK3/[QZP ANO-RCC (Zn, O, H)] level of theory and used as basis for a study of the rovibrational properties carried out by means of the program MORBID (Morse Oscillator Rigid Bender Internal Dynamics). The electronic ground state is  (2)A' (correlating with (2)Σ(+) at the linear configuration). The equilibrium structure has r(e)(Zn-O) = 1.8028 Å, r(e)(O-H) = 0.9606 Å, and ∠e(Zn-O-H) = 114.9°. The Zn-O bond is essentially ionic, with appreciable covalency. The bonding character is compared with those of FeOH (quasi-linear) and CsOH (linear). The rovibrationally averaged structural parameters, determined as expectation values over MORBID wavefunctions, are ⟨r(Zn-O)⟩0 = 1.8078 Å, ⟨r(O-H)⟩0 = 0.9778 Å, and ⟨∠(Zn-O-H)⟩0 = 117°. The Yamada-Winnewisser quasi-linearity parameter is found to be γ0 = 0.84, which is close to 1.0 as expected for a bent molecule. Since no experimental rovibrational spectrum has been reported thus far, this spectrum has been simulated from the ab initio potential energy and dipole moment surfaces. The amphoteric character of ZnOH is also discussed. PMID:25194373

  4. Ab initio calculation of the ro-vibrational spectrum of H2F+

    NASA Astrophysics Data System (ADS)

    Kyuberis, Aleksandra A.; Lodi, Lorenzo; Zobov, Nikolai F.; Polyansky, Oleg L.

    2015-10-01

    An ab initio study of the rotation-vibrational spectrum of the electronic ground state of the (gas-phase) fluoronium ion H2F+ is presented. A new potential energy surface (PES) and a new dipole moment surface (DMS) were produced and used to compute rotation-vibrational energy levels, line positions and line intensities. Our computations achieve an accuracy of 0.15 cm-1 for the fundamental vibrational frequencies, which is about 50 times more accurate than previous ab initio results. The computed room-temperature line list should facilitate the experimental observations of new H2F+ lines, in particular of yet unobserved overtone transitions. The H2F+ molecular ion, which is isoelectronic to water, has a non-linear equilibrium geometry but a low-energy barrier to linearity at about 6000 cm-1. As a result the effects of so-called quantum monodromy become apparent already at low bending excitations. An analysis of excited bends in terms of quantum monodromy is presented.

  5. Reduced dimension rovibrational variational calculations of the S{sub 1} state of C{sub 2}H{sub 2}. II. The S{sub 1} rovibrational manifold and the effects of isomerization

    SciTech Connect

    Changala, P. Bryan Baraban, Joshua H.; Field, Robert W.; Stanton, John F.; Merer, Anthony J.

    2014-01-14

    Reduced dimension variational calculations have been performed for the rovibrational level structure of the S{sub 1} state of acetylene. The state exhibits an unusually complicated level structure, for various reasons. First, the potential energy surface has two accessible conformers, trans and cis. The cis conformer lies about 2700 cm{sup −1} above the trans, and the barrier to cis-trans isomerization lies about 5000 cm{sup −1} above the trans minimum. The trans vibrations ν{sub 4} (torsion) and ν{sub 6} (asym. bend) interact very strongly by Darling-Dennison and Coriolis resonances, such that their combination levels and overtones form polyads with unexpected structures. Both conformers exhibit very large x{sub 36} cross-anharmonicity since the pathway to isomerization is a combination of ν{sub 6} and ν{sub 3} (sym. bend). Near the isomerization barrier, the vibrational levels show an even-odd K-staggering of their rotational levels as a result of quantum mechanical tunneling through the barrier. The present calculations address all of these complications, and reproduce the observed K-structures of the bending and C–C stretching levels with good qualitative accuracy. It is expected that they will assist with the assignment of the irregular patterns near the isomerization barrier.

  6. Potential interstellar noble gas molecules: ArOH+ and NeOH+ rovibrational analysis from quantum chemical quartic force fields

    NASA Astrophysics Data System (ADS)

    Theis, Riley A.; Fortenberry, Ryan C.

    2016-03-01

    The discovery of ArH+ in the interstellar medium has shown that noble gas chemistry may be of more chemical significance than previously believed. The present work extends the known chemistry of small noble gas molecules to NeOH+ and ArOH+. Besides their respective neonium and argonium diatomic cation cousins, these hydroxyl cation molecules are the most stable small noble gas molecules analyzed of late. ArOH+ is once again more stable than the neon cation, but both are well-behaved enough for a complete quartic force field analysis of their rovibrational properties. The Ar-O bond in ArOH+ , for instance, is roughly three-quarters of the strength of the Ar-H bond in ArH+ highlighting the rigidity of this system. The rotational constants, geometries, and vibrational frequencies for both molecules and their various isotopologues are computed from ab initio quantum chemical theory at high-level, and it is shown that these cations may form in regions where peroxy or weakly-bound alcohols may be present. The resulting data should be of significant assistance for the laboratory or observational analysis of these potential interstellar molecules.

  7. Rovibrational molecular populations, atoms, and negative ions in H/sub 2/ and D/sub 2/ magnetic multicusp discharges

    SciTech Connect

    Pealat, M.; Taran, J.E.; Bacal, M.; Hillion, F.

    1985-06-01

    Coherent anti-Stokes Raman scattering is applied to the study of rovibrational populations in magnetic multicusp H/sub 2/ and D/sub 2/ discharges. This subject is of interest to negative hydrogen ion formation by volume plasma processes. The populations of high-lying rotational states (J>5) in the vibrational levels v = 0, 1, and 2 are found to be significantly higher than expected from the Boltzmann law. In H/sub 2/ the net populations of the first four vibrational levels follow approximately the Boltzmann law, with the vibrational temperature of 2390 K (in a 90 V-10 A discharge at 55 ..mu..bar). In similar discharge conditions, the population of the state v = 3 in D/sub 2/ is higher than expected from the Boltzmann law. In the presence of the discharge a deficiency in H/sub 2/ and D/sub 2/ molecule density was observed and was attributed to the possible presence of H and D atoms. This was verified by an independent measurement of the atomic fraction and temperature. The density of negative ions, measured by the photodetachment technique, is also reported.

  8. Anharmonic rovibrational calculations of singlet cyclic C4 using a new ab initio potential and a quartic force field.

    PubMed

    Wang, Xiaohong; Huang, Xinchuan; Bowman, Joel M; Lee, Timothy J

    2013-12-14

    We report a CCSD(T)/cc-pCV5Z quartic force field (QFF) and a semi-global CCSD(T)-F12b/aug-cc-pVTZ potential energy surface (PES) for singlet, cyclic C4. Vibrational fundamentals, combinations, and overtones are obtained using vibrational second-order perturbation theory (VPT2) and the vibrational configuration-interaction (VCI) approach. Agreement is within 10 cm(-1) between the VCI calculated fundamentals on the QFF and PES using the MULTIMODE (MM) program, and VPT2 and VCI results agree for the fundamentals. The agreement between VPT2-QFF and MM-QFF results is also good for the C4 combinations and overtones. The J = 1 and J = 2 rovibrational energies are reported from both VCI (MM) on the PES and VPT2 on the QFF calculations. The spectroscopic constants of (12)C4 and two C2v-symmetry, single (13)C-substituted isotopologues are presented, which may help identification of cyclic C4 in future experimental analyses or astronomical observations. PMID:24329063

  9. HIGH-RESOLUTION NEAR-INFRARED SPECTROSCOPY OF HD 100546. II. ANALYSIS OF VARIABLE ROVIBRATIONAL CO EMISSION LINES

    SciTech Connect

    Brittain, Sean D.; Liskowsky, Joseph; Najita, Joan R.; Carr, John S.; Troutman, Matthew R.; Doppmann, Greg W. E-mail: jliskow@clemson.edu E-mail: carr@nrl.navy.mil E-mail: gdoppmann@keck.hawaii.edu

    2013-04-20

    We present observations of rovibrational CO in HD 100546 from four epochs spanning 2003 January through 2010 December. We show that the equivalent widths of the CO lines vary during this time period with the v = 1-0 CO lines brightening more than the UV fluoresced lines from the higher vibrational states. While the spectroastrometric signal of the hot band lines remains constant during this period, the spectroastrometric signal of the v = 1-0 lines varies substantially. At all epochs, the spectroastrometric signals of the UV fluoresced lines are consistent with the signal one would expect from gas in an axisymmetric disk. In 2003, the spectroastrometric signal of the v = 1-0 P26 line was symmetric and consistent with emission from an axisymmetric disk. However, in 2006 there was no spatial offset of the signal detected on the red side of the profile, and in 2010 the spectroastrometric offset was yet more strongly reduced toward zero velocity. A model is presented that can explain the evolution of the equivalent width of the v = 1-0 P26 line and its spectroastrometric signal by adding to the system a compact source of CO emission that orbits the star near the inner edge of the disk. We hypothesize that such emission may arise from a circumplanetary disk orbiting a gas giant planet near the inner edge of the circumstellar disk. We discuss how this idea can be tested observationally and be distinguished from an alternative interpretation of random fluctuations in the disk emission.

  10. Gas Phase Rovibrational Spectroscopy of Dmso, PART.I: when a Synchrotron Source Reveals AN Unusual Rotational Behaviour

    NASA Astrophysics Data System (ADS)

    Cuisset, Arnaud; Sadovskii, Dmitrii A.; Pirali, Olivier

    2013-06-01

    Many of us have enjoyed the spectacle of a spinning top influenced by friction: rotating rapidly about a stable stationary axis, the top loses slowly its angular momentum j (and energy), slows down gradually, and then, suddenly, its axis becomes unstable, the top wobbles, and an abrupt change of the top's position follows. In other words, the system undergoes a bifurcation. In the case of the tippe top, rotation about its lower point is stable at low values of angular momentum J and becomes unstable at large J. Something quite similar occurs in a freely rotating dimethylsulfoxyde (DMSO, (CH_3)_2SO) molecule. For the first time in such large polyatomic molecule a quantum bifurcation induced by a gyroscopic destabilization was observed. This unusual phenomenon in rotational dynamics was discovered in the rovibrational states of the bending fundamental ν_{23} band of DMSO whose high-resolution gas phase absorption spectrum was observed along with that of ν_{11} by Cuisset et al. using the exceptional properties of the AILES beamline in the Far-Infrared domain. A. Cuisset, O. Pirali, D. Sadovskii,Phys. Rev. Lett., 109,(094101), 2012. A. Cuisset, L. Nanobashvili, I. Smirnova, R. Bocquet, F. Hindle, G. Mouret, O. Pirali, P. Roy, D. Sadovskii,Chem. Phys. Lett., 492,(30),2010 J. B. Brubach et al., AIP Conf. Proc., 1214, (81), 2010.

  11. Energetics, structure, and rovibrational spectroscopic properties of the sulfurous anions SNO{sup −} and OSN{sup −}

    SciTech Connect

    Fortenberry, Ryan C.; Francisco, Joseph S.

    2015-11-14

    The SNO{sup −} and OSN{sup −} anions are shown in this work to be very stable negatively charged species in line with other recent work [T. Trabelsi et al., J. Chem. Phys. 143, 164301 (2015)]. Utilizing established quartic force field techniques, the structural and rovibrational data for these anions are produced. The SNO{sup −} anion is less linear and has weaker bonds than the corresponding neutral radical giving much smaller rotational constants. OSN{sup −} is largely unchanged in these regards with inclusion of the additional electron. The S–N bond is actually stronger, and the rotational constants of OSN{sup −} versus OSN are similar. The vibrational frequencies of SNO{sup −} are red-shifted from the radical while those in OSN{sup −} are mixed. OSN{sup −} has mixing of the stretching modes while the S–N and N–S stretches of SNO{sup −} are largely independent of one another. The ω{sub 3} stretches are much brighter in these anions than they are in the radicals, but the ω{sub 1} stretches are still the brightest.

  12. Anharmonic Rovibrational Calculations of Singlet Cyclic C4 Using a New Ab Initio Potential and a Quartic Force

    NASA Technical Reports Server (NTRS)

    Wang, Xiaohong; Huang, Xinchuan; Bowman, Joel M.; Lee, Timothy J.

    2013-01-01

    We report a CCSD(T)/cc-pCV5Z quartic force field (QFF) and a semi-global CCSD(T)-F12b/aug-cc-pVTZ potential energy surface (PES) for singlet, cyclic C4. Vibrational fundamentals, combinations and overtones are obtained using vibrational second-order perturbation theory (VPT2) and the vibrational configurationinteraction (VCI) approach. Agreement is within 10 cm(exp -1) between the VCI calculated fundamentals on the QFF and PES using the MULTIMODE (MM) program, and VPT2 and VCI results agree for the fundamentals. The agreement between VPT2- QFF and MM-QFF results is also good for the C4 combinations and overtones. The J = 1 and J = 2 rovibrational energies are reported from both VCI (MM) on the PES and VPT2 on the QFF calculations. The spectroscopic constants of (12)C4 and two C(sub 2v)-symmetry, single (13)C-substituted isotopologues are presented, which may help identification of cyclic C4 in future experimental analyses or astronomical observations.

  13. Pressure broadening, -shift, speed dependence and line mixing in the ν3 rovibrational band of N2O

    NASA Astrophysics Data System (ADS)

    Loos, Joep; Birk, Manfred; Wagner, Georg

    2015-01-01

    In this paper, we report measured air-broadening, -shift, speed dependence and Rosenkranz line mixing parameters for the ν3 fundamental rovibrational band of N2O. A Bruker IFS 125HR Fourier transform spectrometer was used with a White-type multipass absorption cell with 46.4 m absorption path length to measure four ambient temperature air-broadened absorption spectra at total pressures ranging from 100 to 1000 mbar. A multispectrum fitting technique was used to retrieve parameters up to |m|=40 (m=-J″ and m=J″+1 for the P and R branch, respectively) utilizing the partially correlated quadratic speed-dependent hard collision model including Rosenkranz line mixing. Speed dependence of the broadening parameter as well as line mixing could be observed in the spectra. The broadening parameters are compared to HITRAN2012, where deviations can be ascribed to the influence of neglecting speed dependence effects in spectra analyses when using the Voigt line profile. The line mixing coefficients show a smooth dependence on m.

  14. Rovibrational energy transfer in collisions of H2 with D2: a full-dimensional wave packet propagation study

    NASA Astrophysics Data System (ADS)

    Otto, Frank; Gatti, Fabien; Meyer, Hans-Dieter

    2012-05-01

    We present full-dimensional quantum dynamics calculations for the process of rovibrational energy transfer in collisions between H2 and D2 molecules, specifically H2(ν = 1) + D2(ν = 0) → H2(ν = 0) + D2(ν = 1). Rotationally resolved state-to-state cross-sections are obtained for collision energies up to 0.5 eV. From these we calculate rotationally averaged thermal rate coefficients in the temperature range from 100 to 500 K, and compare them with available experimental data. For some transitions, we found it numerically advantageous to compute cross-sections of the reverse collision process and then use microscopic reversibility to obtain the originally sought cross-sections. We employ the Multi-Configuration Time-Dependent Hartree (MCTDH) method for propagating wave packets, and calculate the cross-sections from transition probabilities obtained by the correlation function formalism introduced by Tannor and Weeks. Computations are performed with a potential energy surface that is based on the six-dimensional surface from Boothroyd et al. but reduced in anisotropy, as suggested by Pogrebnya and Clary. The expression of the kinetic energy operator in terms of internal curvilinear coordinates allows us to treat the kinematics of the system exactly, without any decoupling approximations.

  15. Rovibrational spectroscopic constants and fundamental vibrational frequencies for isotopologues of cyclic and bent singlet HC{sub 2}N isomers

    SciTech Connect

    Inostroza, Natalia; Fortenberry, Ryan C.; Lee, Timothy J.; Huang, Xinchuan

    2013-12-01

    Through established, highly accurate ab initio quartic force fields, a complete set of fundamental vibrational frequencies, rotational constants, and rovibrational coupling and centrifugal distortion constants have been determined for both the cyclic 1 {sup 1} A' and bent 2 {sup 1} A' DCCN, H{sup 13}CCN, HC{sup 13}CN, and HCC{sup 15}N isotopologues of HCCN. Spectroscopic constants are computed for all isotopologues using second-order vibrational perturbation theory (VPT2), and the fundamental vibrational frequencies are computed with VPT2 and vibrational configuration interaction (VCI) theory. Agreement between VPT2 and VCI results is quite good, with the fundamental vibrational frequencies of the bent isomer isotopologues in accord to within a 0.1-3.2 cm{sup –1} range. Similar accuracies are present for the cyclic isomer isotopologues. The data generated here serve as a reference for astronomical observations of these closed-shell, highly dipolar molecules using new, high-resolution telescopes and as reference for laboratory studies where isotopic labeling may lead to elucidation of the formation mechanism for the known interstellar molecule: X {sup 3} A' HCCN.

  16. Rovibrational Spectroscopic Constants and Fundamental Vibrational Frequencies for Isotopologues of Cyclic and Bent Singlet HC2N isomers

    NASA Technical Reports Server (NTRS)

    Inostroza, Natalia; Fortenberry, Ryan C.; Huang, Xinchuan; Lee, Timothy J.

    2013-01-01

    Through established, highly-accurate ab initio quartic force fields (QFFs), a complete set of fundamental vibrational frequencies, rotational constants, and rovibrational coupling and centrifugal distortion constants have been determined for both the cyclic 1(sup 1) 1A' and bent 2(sup 1)A' DCCN, H(C13)CCN, HC(C-13)N, and HCC(N-15) isotopologues of HCCN. Spectroscopic constants are computed for all isotopologues using second-order vibrational perturbation theory (VPT2), and the fundamental vibrational frequencies are computed with VPT2 and vibrational configuration interaction (VCI) theory. Agreement between VPT2 and VCI results is quite good with the fundamental vibrational frequencies of the bent isomer isotopologues in accord to within a 0.1 to 3.2 / cm range. Similar accuracies are present for the cyclic isomer isotopologues. The data generated here serve as a reference for astronomical observations of these closed-shell, highly-dipolar molecules using new, high-resolution telescopes and as reference for laboratory studies where isotopic labeling may lead to elucidation of the formation mechanism for the known interstellar molecule: X 3A0 HCCN.

  17. Electronic Raman scattering with excitation between localized states observed in the zinc M{sub 2,3} soft x-ray spectra of ZnS

    SciTech Connect

    Zhou, L.; Callcott, T.A.; Jia, J.J.

    1997-04-01

    Zn M{sub 2,3} soft x-ray fluorescence (SXF) spectra of ZnS and ZnS{sub .5}Se{sub .5} excited near threshold show strong inelastic scattering effects that can be explained using a simple model and an inelastic scattering theory based on second order perturbation theory. This scattering is often called electronic resonance Raman scattering. Tulkki and Aberg have developed this theory in detail for atomic systems, but their treatment can be applied to solid systems by utilizing electronic states characteristic of solids rather than of atomic systems.

  18. Millimeter-Wave and High-Resolution Infrared Spectra of Monoisotopic SC 80Se: Equilibrium, Ground State, and ν 1, mν 2, and nν 3 Rovibrational Parameters

    NASA Astrophysics Data System (ADS)

    Burger, H.; Demaison, J.; Drean, P.; Litz, M.; Willner, H.

    1995-04-01

    The Fourier transform infrared spectrum of monoisotopic SC80Se has been investigated in the ν2, ν3, 2ν2, 2ν3, and ν1 regions with a resolution between 3 and 4 × 10-3 cm-1. In addition, the millimeter-wave spectrum has been studied in the region 150 to 320 GHz, and ground and ν2 = 1 excited state transitions have been measured. Ground state constants, B0 = 2043.285 4(4) MHz and D0 = 146.53(5) Hz, have been determined from a merge of millimeter-wave data and ground state combination differences spanning J values up to 77 and 143, respectively. The band centers ν2 = 352.341 075(9) cm-1 and ν3 = 505.480 06(5)cm-1 have been determined. The rovibrational parameters of numerous overtone and combination levels (ν1νl22ν3) = 0200, 0220, 0310, 0330, 0400, 0420, 0002, and 0003 have been obtained from polynomial analyses whose standard deviations ranged from 0.7 to 3.5 × 10-4 cm-1. The 1000 level, νeff 1435.840 cm-1, is anharmonically perturbed by the 0400 level, with an avoided crossing at J = 55, and W12222 = 0.963 09(1) cm-1. Transitions to both the upper (E+) and lower (E-) sublevels of the dyad were observed for 1 ≤ J‧ ≤ 117 and 4 ≤ J‧ ≤ 171, respectively, and the deperturbed wavenumbers ν1 = 1435.542 76(2) and 4ν02 = 1432.725 00(3) cm-1 were derived. Furthermore, a local crossing of the E- and 0420 levels involving l-type resonance was observed at J = 91.

  19. The role of rotational excitation in the activated dissociative chemisorption of vibrationally excited methane on Ni(100).

    PubMed

    Juurlink, L B; Smith, R R; Utz, A L

    2000-01-01

    We have measured the sticking probability of methane excited to v = 1 of the v3 antisymmetric C-H stretching vibration on a clean Ni(100) surface as a function of rotational state (J = 0, 1, 2 and 3) and have investigated the effect of Coriolis-mixing on reactivity. The data span a wide range of kinetic energies (9-49 kJ mol-1) and indicate that rotational excitation does not alter reactivity by more than a factor of two, even at low molecular speeds that allow for considerable rotation of the molecule during the interaction with the surface. In addition, rotation-induced Coriolis-splitting of the v3 mode into F+, F0 and F- states does not significantly affect the reactivity for J = 1 at 49 kJ mol-1 translational energy, even though the nuclear motions of these states differ. The lack of a pronounced rotational energy effect in methane dissociation on Ni(100) suggests that our previous results for (v = 1, v3, J = 2) are representative of all rovibrational sublevels of this vibrational mode. These experiments shed light on the relative importance of rotational hindering and dynamical steering mechanisms in the dissociative chemisorption on Ni(100) and guide future attempts to accurately model methane dissociation on nickel surfaces. PMID:11271989

  20. Near threshold Λ(1115) photo production on a deuteron

    NASA Astrophysics Data System (ADS)

    Beckford, Brian; NKS2 Collaboration

    2014-09-01

    Experiments focused on the photo-production of K0 and Lambda in the threshold energy region were performed at Research Center for Electron Photon Science, Tohoku University (ELPH). We carried out the study using tagged photons at energies between 0.8--1.08 GeV incident on a liquid deuterium target. Measurements of the decay products from the produced strange particles were accomplished utilizing the upgraded Neutral Kaon Spectrometer (NKS2). We present momentum and angle dependent differential cross sections, integrated and total cross sections as well as recoil polarizations in this report. Recent theoretical predictions were compared with our experimental findings and are discussed. Experiments focused on the photo-production of K0 and Lambda in the threshold energy region were performed at Research Center for Electron Photon Science, Tohoku University (ELPH). We carried out the study using tagged photons at energies between 0.8--1.08 GeV incident on a liquid deuterium target. Measurements of the decay products from the produced strange particles were accomplished utilizing the upgraded Neutral Kaon Spectrometer (NKS2). We present momentum and angle dependent differential cross sections, integrated and total cross sections as well as recoil polarizations in this report. Recent theoretical predictions were compared with our experimental findings and are discussed. This work was supported by the JSPS KAKENHI Grant, 16GS0201 and 21002.

  1. Near-threshold behavior of positronium-antiproton scattering

    NASA Astrophysics Data System (ADS)

    Fabrikant, I. I.; Bray, A. W.; Kadyrov, A. S.; Bray, I.

    2016-07-01

    Using the convergent close-coupling theory we study the threshold behavior of cross sections for positronium (Ps) of energy E scattering on antiprotons. In the case of Ps (1 s ) elastic scattering, simple power laws are observed for all partial waves studied. The partial-wave summed cross section is nearly constant, and dominates the antihydrogen formation cross section at all considered energies, even though the latter is exothermic and behaves as 1 /E1 /2 . For Ps (2 s ), oscillations spanning orders of magnitude on top of the 1 /E behavior are found in the elastic and quasielastic cross sections. The antihydrogen formation is influenced by dipole-supported resonances below the threshold of inelastic processes. Resonance energies form a geometric progression relative to the threshold. The exothermic antihydrogen formation cross sections behave as 1 /E at low energies, but are oscillation free. We demonstrate that all these rich features are reproduced by the threshold theory developed by Gailitis [J. Phys. B: At. Mol. Phys. 15, 3423 (1982), 10.1088/0022-3700/15/19/012].

  2. Structure of Near-Threshold s-Wave Resonances

    NASA Astrophysics Data System (ADS)

    Hyodo, Tetsuo

    2013-09-01

    We study the structure of two-body s-wave bound states as well as resonances in the threshold energy region. We focus on the single-channel scattering where the scattering length and the effective range are given by real numbers. It is shown that, in the energy region where the effective range expansion is valid, the properties of resonances are constrained only by the position of the pole. We find that the compositeness defined through the analytic continuation of the field renormalization constant is purely imaginary and normalized for resonances. We discuss the interpretation of this quantity by examining the structure of the hadron resonance Λc(2595) in the πΣc scattering. We show that the Λc(2595) resonance requires an unnaturally large effective range and hence it is not likely a πΣc molecule.

  3. Proton radiography based on near-threshold Cerenkov radiation

    DOEpatents

    van Bibber, Karl A.; Dietrich, Frank S.

    2003-01-01

    A Cerenkov imaging system for charged particle radiography that determines the energy loss of the charged particle beam passing through an object. This energy loss information provides additional detail on target densities when used with traditional radiographic techniques like photon or x-ray radiography. In this invention a probe beam of 800 MeV to 50 GeV/c charged particles is passed through an object to be imaged, an imaging magnetic spectrometer, to a silicon aerogel Cerenkov radiator where the charged particles emitted Cerenkov light proportional to their velocity. At the same beam focal plane, a particle scintillator produces a light output proportional to the incident beam flux. Optical imaging systems relay the Cerenkov and scintillator information to CCD's or other measurement equipment. A ratio between the Cerenkov and scintillator is formed, which is directly proportional to the line density of the object for each pixel measured. By rotating the object, tomographic radiography may be performed. By applying pulses of beam, discrete time-step movies of dynamic objects may be made.

  4. Structure of near-threshold s-wave resonances.

    PubMed

    Hyodo, Tetsuo

    2013-09-27

    We study the structure of two-body s-wave bound states as well as resonances in the threshold energy region. We focus on the single-channel scattering where the scattering length and the effective range are given by real numbers. It is shown that, in the energy region where the effective range expansion is valid, the properties of resonances are constrained only by the position of the pole. We find that the compositeness defined through the analytic continuation of the field renormalization constant is purely imaginary and normalized for resonances. We discuss the interpretation of this quantity by examining the structure of the hadron resonance Λc(2595) in the πΣc scattering. We show that the Λc(2595) resonance requires an unnaturally large effective range and hence it is not likely a πΣc molecule. PMID:24116769

  5. Convection near threshold for Prandtl numbers near 1

    NASA Astrophysics Data System (ADS)

    Hu, Yuchou; Ecke, Robert; Ahlers, Guenter

    1993-12-01

    Rayleigh-Bénard convection in two cylindrical geometries with different sidewalls and with radius-to-height ratios Γ=41 and 43 was studied with shadowgraph imaging and heat-transport measurements. The working fluid was CO2 at 25.3 bar with a Prandtl number σ=0.93. For one of the cells (Γ=43), axisymmetric convection rolls were stable above onset up to ɛ==ΔT/ΔTc-1=0.19, where ΔTc is the critical temperature difference. The amplitude of the center of the concentric patterns, the umbilicus, much larger near onset than that of the outlying region, grew as ɛβ1, with β1=0.27+/-0.04. Outside the umbilicus, the amplitude grew as ɛβ2, with β2=0.48+/-0.04. For Γ=41, axisymmetric convection rolls, coexisting with an annular cross-roll state confined near the sidewall, were the preferred patterns above onset and remained stable up to an ɛ of 0.08. The umbilicus of the concentric convection pattern shifted slightly off center as ɛ was increased, but the shift never exceeded 50% of the cell depth. For ɛ>0.10, the patterns were unstable and evolved over many horizontal thermal diffusion times to straight-roll patterns with defects and grain boundaries. The process involved the umbilicus moving toward the sidewall, accompanied by radially traveling waves emitted by the umbilicus. While the umbilicus emitted, the crossrolls adjacent to the sidewall traveled parallel to the wall, and rolls were created and destroyed at a source and sink, respectively, presumably owing to large-scale flows generated by the off-centered position of the umbilicus.

  6. Near-threshold photoproduction of ϕ mesons from deuterium

    NASA Astrophysics Data System (ADS)

    Clas Collaboration; Qian, X.; Chen, W.; Gao, H.; Hicks, K.; Kramer, K.; Laget, J. M.; Mibe, T.; Qiang, Y.; Stepanyan, S.; Tedeschi, D. J.; Xu, W.; Adhikari, K. P.; Amaryan, M.; Anghinolfi, M.; Ball, J.; Battaglieri, M.; Batourine, V.; Bedlinskiy, I.; Bellis, M.; Biselli, A. S.; Bookwalter, C.; Branford, D.; Briscoe, W. J.; Brooks, W. K.; Burkert, V. D.; Careccia, S. L.; Carman, D. S.; Cole, P. L.; Collins, P.; Crede, V.; D'Angelo, A.; Daniel, A.; Dashyan, N.; de Vita, R.; de Sanctis, E.; Deur, A.; Dey, B.; Dhamija, S.; Djalali, C.; Doughty, D.; Dupre, R.; Egiyan, H.; El Alaoui, A.; Eugenio, P.; Fegan, S.; Gabrielyan, M. Y.; Gevorgyan, N.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Goetz, J. T.; Gohn, W.; Gothe, R. W.; Graham, L.; Griffioen, K. A.; Guidal, M.; Guo, L.; Hafidi, K.; Hakobyan, H.; Hanretty, C.; Hassall, N.; Holtrop, M.; Ilieva, Y.; Ireland, D. G.; Jawalkar, S. S.; Jo, H. S.; Joo, K.; Keller, D.; Khandaker, M.; Khetarpal, P.; Kim, A.; Kim, W.; Klein, A.; Klein, F. J.; Konczykowski, P.; Kubarovsky, V.; Kuleshov, S. V.; Kuznetsov, V.; Livingston, K.; Martinez, D.; Mayer, M.; McAndrew, J.; McCracken, M. E.; McKinnon, B.; Meyer, C. A.; Mikhailov, K.; Mineeva, T.; Mirazita, M.; Mokeev, V.; Moreno, B.; Moriya, K.; Morrison, B.; Moutarde, H.; Munevar, E.; Nadel-Turonski, P.; Ni, A.; Niccolai, S.; Niculescu, I.; Niroula, M. R.; Osipenko, M.; Ostrovidov, A. I.; Paremuzyan, R.; Park, K.; Park, S.; Pereira, S. Anefalos; Pisano, S.; Pogorelko, O.; Pozdniakov, S.; Price, J. W.; Procureur, S.; Protopopescu, D.; Ricco, G.; Ripani, M.; Ritchie, B. G.; Rosner, G.; Rossi, P.; Sabatié, F.; Saini, M. S.; Salgado, C.; Schott, D.; Schumacher, R. A.; Seder, E.; Seraydaryan, H.; Sharabian, Y. G.; Smith, E. S.; Smith, G. D.; Sober, D. I.; Sokhan, D.; Stepanyan, S. S.; Stoler, P.; Strakovsky, I. I.; Strauch, S.; Taiuti, M.; Taylor, C. E.; Tkachenko, S.; Ungaro, M.; Vernarsky, B.; Vineyard, M. F.; Voutier, E.; Weinstein, L. B.; Weygand, D. P.; Wood, M. H.; Zachariou, N.; Zana, L.; Zhang, J.; Zhao, B.; Zhao, Z. W.

    2011-02-01

    We report the first, kinematically-complete measurement of the differential cross section of ϕ-meson photoproduction from deuterium near the production threshold for a proton using the CLAS detector and a tagged-photon beam in Hall B at Jefferson Lab. The measurement was carried out by a triple coincidence detection of a proton, K+ and K- near the theoretical production threshold of 1.57 GeV. The extracted differential cross sections dσdt for the initial photon energy range of 1.65-1.75 GeV are consistent with predictions based on a quasifree mechanism. Our finding is different from recent LEPS results on ϕ-meson photoproduction from deuterium in a similar incident photon energy range, but in a different momentum transfer region.

  7. Near-threshold fatigue crack growth in aluminum composite laminates

    SciTech Connect

    Hoffman, P.B.; Gibeling, J.C.

    1995-03-15

    One promising method for improving the mechanical properties of particulate MMCs is to laminate the brittle composite with a more ductile component. A system currently being developed at Lawrence Livermore National Laboratory (LLNL) is a multilayer laminate consisting of alternating layers of AA6090/SiC/25p and more ductile AA5182. In order to further examine the effects of lamination on fatigue crack propagation mechanics and mechanisms, the fatigue crack growth behavior of the aluminum composite laminate developed at LLNL was examined. The laminate and the AA6090/SiC/25p component were studied in the T6 heat treatment condition for subsequent comparison. Fatigue crack surfaces were examined using scanning electron microscopy for further insight into crack growth mechanisms.

  8. Ab initio dipole moment and theoretical rovibrational intensities in the electronic ground state of PH 3

    NASA Astrophysics Data System (ADS)

    Yurchenko, Sergei N.; Carvajal, Miguel; Thiel, Walter; Jensen, Per

    2006-09-01

    We report a six-dimensional CCSD(T)/aug-cc-pVTZ dipole moment surface for the electronic ground state of PH 3 computed ab initio on a large grid of 10 080 molecular geometries. Parameterized, analytical functions are fitted through the ab initio data, and the resulting dipole moment functions are used, together with a potential energy function determined by refining an existing ab initio surface in fittings to experimental wavenumber data, for simulating absorption spectra of the first three polyads of PH 3, i.e., ( ν2, ν4), ( ν1, ν3, 2 ν2, 2 ν4, ν2 + ν4), and ( ν1 + ν2, ν3 + ν2, ν1 + ν4, ν3 + ν4, 2 ν2 + ν4, ν2 + 2 ν4, 3 ν2, 3 ν4). The resulting theoretical transition moments show excellent agreement with experiment. A line-by-line comparison of the simulated intensities of the ν2/ ν4 band system with 955 experimental intensity values reported by Brown et al. [L.R. Brown, R.L. Sams, I. Kleiner, C. Cottaz, L. Sagui, J. Mol. Spectrosc. 215 (2002) 178-203] gives an average absolute percentage deviation of 8.7% (and a root-mean-square deviation of 0.94 cm -1 for the transition wavenumbers). This is very remarkable since the calculations rely entirely on ab initio dipole moment surfaces and do not involve any adjustment of these surfaces to reproduce the experimental intensities. Finally, we predict the line strengths for transitions between so-called cluster levels (near-degenerate levels formed at high rotational excitation) for J up to 60.

  9. Rovibrational states of N3- and CO2 up to high J: a theoretical study beyond fc-CCSD(T).

    PubMed

    Sebald, Peter; Stein, Christopher; Oswald, Rainer; Botschwina, Peter

    2013-12-19

    An accurate near-equilibrium potential energy surface (PES) has been constructed for the azide ion (N(3)(-)) on the basis of coupled cluster calculations up to CCSDTQ (Kállay, M.; Surján, P. R. J. Chem. Phys. 2001, 115, 2945.), with contributions from inner-shell correlation and special relativity being taken into account as well. A larger number of rovibrational states has been investigated by variational calculations with Watson's isomorphic Hamiltonian for linear molecules. Analogous calculations for CO2 demonstrate the high quality of this type of calculations. The G(v) values of the symmetric stretching and bending vibration of 14N(3)(-) are predicted to be ν1 = 1307.9 cm(-1) and ν2 = 629.3 cm(-1), with an uncertainty of ca. 1 cm(-1). Fermi resonance is less pronounced for the lower polyads of 14N(3)(-) compared with 12C16O2 but is as strong as in CO2 for the lowest diad of isotopologue 15-14-15. The band origin of the antisymmetric stretching vibration of 14N(3)(-) is calculated to be ν3 = 1986.4 cm(-1), only 0.1 cm(-1) lower than the experimental value. The corresponding vibrational transition dipole moment is predicted to be as large as μ = 0.476 D, 46% higher than calculated for CO2. The perturbed combination tone (01(1)1), which was accessible through diode laser IR spectroscopy, undergoes anharmonic interaction with at least two other vibrational states. PMID:24111977

  10. Rovibrational energy levels of the F(-)(H2O) and F(-)(D2O) complexes.

    PubMed

    Sarka, János; Lauvergnat, David; Brites, Vincent; Császár, Attila G; Léonard, Celine

    2016-06-29

    The variational nuclear-motion codes ElVibRot and GENIUSH have been used to compute rotational-vibrational states of the F(-)(H2O) anion and its deuterated isotopologue, F(-)(D2O), employing a full-dimensional, semiglobal potential energy surface (PES) called SLBCL, developed as part of this study for the ground electronic state of the complex. The PES is determined from all-electron, explicitly correlated coupled-cluster singles, doubles, and connected triples [CCSD(T)-F12a] computations with an atom-centered, fixed-exponent Gaussian basis set of cc-pCVTZ-F12 quality. The SLBCL PES accurately reproduces the two equivalent minima of the complex, the corresponding transition barrier of C2v point-group symmetry, as well as the proton transfer and the dissociation asymptotes towards the products HF + OH(-) and F(-) + H2O, respectively. The code ElVibRot has been updated so that it can use curvilinear internal coordinates corresponding to a reaction path. The variationally computed vibrational energy levels are compared to relevant experimental and previously determined first-principles results. The vibrational states reveal the presence of pronounced anharmonic effects and considerable intermode couplings resulting in strong resonances, involving in particular the HOH bend and the ionic OH stretch motions. Tunneling results in particularly significant splittings for F(-)(H2O); as expected, the splittings are orders of magnitude smaller for the F(-)(D2O) molecule. The rovibrational energy levels reveal that, despite the large-amplitude vibrational motions, the rotations of F(-)(H2O) basically follow rigid-rotor characteristics. PMID:27306786

  11. Rovibrational internal energy transfer and dissociation of N2(1Σg+)-N(4S(u)) system in hypersonic flows.

    PubMed

    Panesi, Marco; Jaffe, Richard L; Schwenke, David W; Magin, Thierry E

    2013-01-28

    A rovibrational collisional model is developed to study energy transfer and dissociation of N(2)((1)Σ(g)(+)) molecules interacting with N((4)S(u)) atoms in an ideal isochoric and isothermal chemical reactor. The system examined is a mixture of molecular nitrogen and a small amount of atomic nitrogen. This mixture, initially at room temperature, is heated by several thousands of degrees Kelvin, driving the system toward a strong non-equilibrium condition. The evolution of the population densities of each individual rovibrational level is explicitly determined via the numerical solution of the master equation for temperatures ranging from 5000 to 50,000 K. The reaction rate coefficients are taken from an ab initio database developed at NASA Ames Research Center. The macroscopic relaxation times, energy transfer rates, and dissociation rate coefficients are extracted from the solution of the master equation. The computed rotational-translational (RT) and vibrational-translational (VT) relaxation times are different at low heat bath temperatures (e.g., RT is about two orders of magnitude faster than VT at T = 5000 K), but they converge to a common limiting value at high temperature. This is contrary to the conventional interpretation of thermal relaxation in which translational and rotational relaxation timescales are assumed comparable with vibrational relaxation being considerable slower. Thus, this assumption is questionable under high temperature non-equilibrium conditions. The exchange reaction plays a very significant role in determining the dynamics of the population densities. The macroscopic energy transfer and dissociation rates are found to be slower when exchange processes are neglected. A macroscopic dissociation rate coefficient based on the quasi-stationary distribution, exhibits excellent agreement with experimental data of Appleton et al. [J. Chem. Phys. 48, 599-608 (1968)]. However, at higher temperatures, only about 50% of dissociation is found to

  12. Rovibrational constants of the ground state and v9 = 1 state of 13C2D4 by high-resolution Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Tan, T. L.; Gabona, M. G.; Woo, J. Q.; Ng, L. L.; Wong, Andy; McNaughton, Don

    2016-03-01

    The Fourier transform infrared (FTIR) rovibrational spectrum of the b-type ν9 band of 13C2D4 was recorded at a unapodized resolution of 0.0063 cm-1 in the 2230-2450 cm-1 region. By assigning and fitting a total of 1171 rotationally resolved infrared transitions of the ν9 band and using the Watson's A-reduced Hamiltonian in the Ir representation, rovibrational constants for the upper state (v9 = 1) up to five quartic centrifugal distortion terms were derived for the first time. The root-mean-square (rms) deviation of the infrared fit was 0.00043 cm-1. The ground state constants of 13C2D4 were determined with higher accuracy than previously by fitting 1485 ground state combination-differences (GSCDs) from the present and previous infrared measurements, with rms deviation of 0.00034 cm-1. The band center of ν9 band of 13C2D4 was determined to be at 2324.3593 cm-1. The equilibrium state rovibrational constants up to all 5 quartic terms were derived from theoretical harmonic calculations at three levels of theory: B3LYP/cc-pVTZ, MP2/cc-pVTZ, and CCSD/cc-pVTZ using the principal axis coordinate system. These constants agreed reasonably well with the ground state constants of 13C2D4 derived from the present experimental GSCD fit. Furthermore, all 3 rotational constants of the upper state (v9 = 1) and of the ground state of 13C2D4 were obtained from anharmonic calculations using B3LYP and MP2 levels with the cc-pVTZ basis set. The calculated rotational constants were found to agree with those derived experimentally within 0.40%.

  13. Electronic structure and rovibrational properties of ZnOH in the X{sup ~2}A{sup ′} electronic state: A computational molecular spectroscopy study

    SciTech Connect

    Hirano, Tsuneo; Andaloussi, Mounir Ben Dahman; Jensen, Per; Nagashima, Umpei

    2014-09-07

    The three-dimensional ground-state potential energy surface of ZnOH has been calculated ab initio at the MR-SDCI+Q-DK3/[QZP ANO-RCC (Zn, O, H)] level of theory and used as basis for a study of the rovibrational properties carried out by means of the program MORBID (Morse Oscillator Rigid Bender Internal Dynamics). The electronic ground state is  {sup 2}A′ (correlating with {sup 2}Σ{sup +} at the linear configuration). The equilibrium structure has r{sub e}(Zn–O) = 1.8028 Å, r{sub e}(O–H) = 0.9606 Å, and ∠{sub e}(Zn–O–H) = 114.9°. The Zn–O bond is essentially ionic, with appreciable covalency. The bonding character is compared with those of FeOH (quasi-linear) and CsOH (linear). The rovibrationally averaged structural parameters, determined as expectation values over MORBID wavefunctions, are 〈r(Zn–O)〉{sub 0} = 1.8078 Å, 〈r(O–H)〉{sub 0} = 0.9778 Å, and 〈∠(Zn–O–H)〉{sub 0} = 117°. The Yamada-Winnewisser quasi-linearity parameter is found to be γ{sub 0} = 0.84, which is close to 1.0 as expected for a bent molecule. Since no experimental rovibrational spectrum has been reported thus far, this spectrum has been simulated from the ab initio potential energy and dipole moment surfaces. The amphoteric character of ZnOH is also discussed.

  14. Multimode calculations of rovibrational energies and dipole transition intensities for polyatomic molecules with torsional motion: application to H{sub 2}O{sub 2}.

    SciTech Connect

    Carter, S.; Sharma, A. R.; Bowman, J. M.

    2011-01-01

    We report rigorous calculations of rovibrational energies and dipole transition intensities for hydrogen peroxide using a new version of MULTIMODE as applied to molecules with torsional (reaction path) motion. The key features which permit such calculations for moderately sized polyatomic molecules of this general type are briefly described. A previous, accurate potential energy surface and a new high-level ab initio dipole moment surface are employed in these calculations. Detailed comparisons are made with high-resolution experimental spectral intensities from the HITRAN database.

  15. Fundamental relations between the symmetry of excitation and the existence of spatiotemporal subharmonic structures in a pattern-forming dynamic system.

    PubMed

    Stannarius, Ralf; Heuer, Jana; John, Thomas

    2005-12-01

    In electrohydrodynamic convection of nematics, excitation with sine or square waves of period T leads to convection structures in which the charge density, director, and velocity fields perform T-periodic oscillations. Nonconventional waveforms such as sawtooth excitation can lead to patterns with T-periodic as well as T-antiperiodic (subharmonic) dynamics. We consider different classes of excitation fields E(t): such with antisymmetry in the two half periods E(t)=-E(t+T/2), such with time inversion symmetry E(t)=E(-t), and dichotomous waveforms (two alternating values E1, E2) and discuss their influence on the pattern dynamics. From the analysis of linear differential equations that describe the system near threshold, we show analytically that each of these conditions inhibits subharmonic dynamics at onset. Numerical and experimental support of these predictions is provided. PMID:16486051

  16. Effects of new rate constants of transitions from vibrational levels on non-LTE radiation in ro-vibrational bands used for H2O retrieval in the middle atmosphere

    NASA Astrophysics Data System (ADS)

    Manuilova, Rada; Kutepov, Alexander; Feofilov, Artem; Yankovsky, Valentine A.

    In this work, we investigate the sensitivity of the H _{2}O vibrational level populations and ro-vibrational spectra in the mesosphere and lower thermosphere (MLT) to new values of rate constants for the collision-induced transitions from the upper vibrational levels of H _{2}O molecule. This study contributes to the development of the H _{2}O non-equilibrium radiation model used for water vapor altitude distribution retrieval from the MLT radiation measurements. Our model accounts for 13 excited vibrational states up to energies 7445 cm-1 (the upper levels are 002, 101, 200) [Feofilov et al., 2009]. The model takes into account 54 vibrational-translational (V-T) and vibrational-vibrational (V-V) energy exchange processes at collisions of H _{2}O with N _{2}, O _{2} and O. The 32 ro-vibrational transitions forming 1.4, 1.9, 2.7, 3.2, 4.7 and 6.3 mum water vapor radiation bands are considered. Currently, the rate constants of intermolecular transitions between vibrational levels at collisions with N _{2} and O _{2} are known only for the transitions (010-000) and (001,100-020). In our model of H _{2}O vibrational level kinetics [Feofilov et al., 2009], we assumed that for all collisional transitions, at which the bending mode quantum number, v _{2}, increases by 2: H _{2}O(v _{1},v _{2},v _{3}) + M = H _{2}O(v _{1}-1,v _{2}+2,v _{3}) + M H _{2}O(v _{1},v _{2},v _{3}) + M = H _{2}O(v _{1},v _{2}+2,v _{3}-1) + M (1) the rate constants are equal to that of the process H _{2}O(001, 100) + M = H _{2}O(020) + M. Based on the analysis of currently available experimental and theoretical data, we have updated k, the rate constant of transitions (002, 101) -> 021 and (101, 200) -> 120, and estimated the effect of a new rate on the H _{2}O vibrational levels populations and limb radiation spectra. The “upper limit” of the effect was estimated using the same rate constant k for all processes of type (1), excluding process (001, 100) -> 020. The H _{2}O vibrational levels

  17. Communication: Ro-vibrational control of chemical reactivity in H+CH{sub 4}→ H{sub 2}+CH{sub 3} : Full-dimensional quantum dynamics calculations and a sudden model

    SciTech Connect

    Welsch, Ralph Manthe, Uwe

    2014-08-07

    The mode-selective chemistry of the title reaction is studied by full-dimensional quantum dynamics simulation on an accurate ab initio potential energy surface for vanishing total angular momentum. Using a rigorous transition state based approach and multi-configurational time-dependent Hartree wave packet propagation, initial state-selected reaction probabilities for many ro-vibrational states of methane are calculated. The theoretical results are compared with experimental trends seen in reactions of methane. An intuitive interpretation of the ro-vibrational control of the chemical reactivity provided by a sudden model based on the quantum transition state concept is discussed.

  18. Triple-resonance autoionization of uranium optimized for diode laser excitation

    NASA Astrophysics Data System (ADS)

    Bushaw, Bruce A.; Raeder, Sebastian; Ziegler, Summer L.; Wendt, Klaus

    2007-05-01

    The photoionization of uranium via three-step excitation has been optimized for isotope selective trace analysis. A search found 13 new J = 6, 7, and 8 odd-parity states in the 36,850-37,200 cm - 1 region that allow blue-red-red three-photon excitation at wavelengths favorable for commercial diode laser systems. From each of these 13 states, near-threshold autoionization spectra were recorded at a resolution of 3 × 10 - 4 cm - 1 . Some 30 even-parity autoionizing levels with J = 5 to 9 have also been observed and characterized. Comparison of the spectra allows J assignment for the new intermediate levels as well as selection of an optimized path for trace analysis. We show that, for a chosen scheme using a narrow J = 9 autoionizing resonance at 49,972 cm - 1 , all of the excitation steps can be saturated with powers available from single-mode cw diode laser systems when exciting an atomic beam in perpendicular geometry.

  19. Triple-Resonance Autoionization of Uranium Optimized for Diode Laser Excitation

    SciTech Connect

    Bushaw, Bruce A; Raeder, Sebastian; Ziegler, Summer L; Wendt, Klaus

    2007-05-01

    The photoionization of uranium via three-step excitation has been optimized for isotope selective trace analysis. A search found 13 new J = 6, 7, and 8 odd-parity states in the 36850-37200 cm-1 region that allow blue-red-red three-photon excitation at wavelengths favorable for commercial diode laser systems. From each of these 13 states, near threshold autoionization spectra were recorded at a resolution of 3 x 10-4 cm-1. Some 30 even-parity autoionizing levels with J = 5 to 9 have also been observed and characterized. Comparison of the spectra allows J assignment for the new intermediate levels as well as selection of an optimized path for trace analysis. We show that, for a chosen scheme using a narrow J = 9 autoionizing resonance at 49972 cm-1, all of the excitation steps can be saturated with powers available from single-mode cw diode laser systems when exciting an atomic beam in perpendicular geometry.

  20. New Line Lists for Rovibrational and Rotational Transitions Within the NH X^3Σ{^-} and OH X^2Π Ground States

    NASA Astrophysics Data System (ADS)

    Brooke, James S. A.; Bernath, Peter F.; Western, Colin; Li, Gang; Groenenboom, Gerrit

    2014-06-01

    A new line list for rovibrational and rotational transitions within the NH X^3Σ{^-} ground state has been created, including line intensities in the form of Einstein A and f-values, for all possible bands up to v^'=6. The intensities are based on a new dipole moment function (DMF), which has been calculated using the internally contracted MRCI method with an aug-cc-pV6Z basis set. The programs RKR1, LEVEL and PGOPHER were used to calculate line positions and intensities using the most recent spectroscopic observations and the new DMF, and including the rotational dependence on the matrix elements. The Hund's case (b) matrix elements from the LEVEL output have been transformed to the case (a) form required by PGOPHER. Equivalent calculations have been performed for the OH X^2Π ground state. This includes a new DMF calculation using the internally contracted MR-ACPF method with an aug-cc-pV6Z basis set. A similar line list has been produced for rovibrational and rotational transitions for all possible transitions up to v^'=13.

  1. Rovibrational constants of the ground state and v8 = 1 state of 13C2HD3 by high-resolution FTIR spectroscopy

    NASA Astrophysics Data System (ADS)

    Ng, L. L.; Tan, T. L.

    2016-06-01

    The Fourier transform infrared (FTIR) spectrum of the c-type ν8 band of 13C2HD3 was recorded for the first time at a unapodized resolution of 0.0063 cm-1 in the wavenumber region of 830-1000 cm-1. Through the fitting of a total of 1057 assigned infrared transitions using Watson's A-reduced Hamiltonian in the Ir representation, rovibrational constants for the upper state (v8 = 1) up to five quartic centrifugal distortion terms were derived for the first time with a root-mean-square (rms) deviation of 0.00073 cm-1. The band center of ν8 of 13C2HD3 was found to be 913.011021(55) cm-1. Ground state rovibrational constants up to five quartic terms of 13C2HD3 were also determined from a fit of 453 ground state combination-differences from the present infrared measurements with an rms deviation of 0.00072 cm-1 for the first time. The uncertainty of the measured infrared lines was estimated to be ±0.0012 cm-1. From the ground state rotational constants, the inertial defect of 13C2HD3 was calculated to be 0.06973(16) uÅ2, showing the high planarity of the molecule.

  2. Acoustically excited heated jets. 1: Internal excitation

    NASA Technical Reports Server (NTRS)

    Lepicovsky, J.; Ahuja, K. K.; Brown, W. H.; Salikuddin, M.; Morris, P. J.

    1988-01-01

    The effects of relatively strong upstream acoustic excitation on the mixing of heated jets with the surrounding air are investigated. To determine the extent of the available information on experiments and theories dealing with acoustically excited heated jets, an extensive literature survey was carried out. The experimental program consisted of flow visualization and flowfield velocity and temperature measurements for a broad range of jet operating and flow excitation conditions. A 50.8-mm-diam nozzle was used for this purpose. Parallel to the experimental study, an existing theoretical model of excited jets was refined to include the region downstream of the jet potential core. Excellent agreement was found between theory and experiment in moderately heated jets. However, the theory has not yet been confirmed for highly heated jets. It was found that the sensitivity of heated jets to upstream acoustic excitation varies strongly with the jet operating conditions and that the threshold excitation level increases with increasing jet temperature. Furthermore, the preferential Strouhal number is found not to change significantly with a change of the jet operating conditions. Finally, the effects of the nozzle exit boundary layer thickness appear to be similar for both heated and unheated jets at low Mach numbers.

  3. The limits of rovibrational analysis: the severely entangled ν1 Polyad vibration of dichlorodifluoromethane in the greenhouse IR window.

    PubMed

    Robertson, Evan G; Medcraft, Chris; McNaughton, Don; Appadoo, Dominique

    2014-11-20

    Five intense bands of dichlorodifluoromethane (CFC-12, or R12) in the infrared atmospheric window help make it a major greenhouse contributor. These include the ν1 fundamental at 1101.4 cm(-1) and the ν2 + ν3 combination at 1128.6 cm(-1). High-resolution spectra measured using the Australian Synchrotron Far-Infrared beamline were analyzed, and transitions of C(35)Cl2F2 were assigned to ν1, ν2 + ν3, and the ν3 + 2ν5 combination at 1099.7 cm(-1). The (v3 = 1; v5 = 2) state couples indirectly to v1 = 1 via Fermi resonances linking both states with v2 = v3 = 1. The v1 = 1 rotational levels are further riddled with perturbations and avoided crossings due to Coriolis resonance with the upper vibrational states of ν2 + ν9 at 1102.4 cm(-1) and (indirectly) ν2 + ν7 at 1105.8 cm(-1). A global treatment of all these states fits the observed line positions and satisfactorily accounts for the significant intensity of ν2 + ν3. Spectral simulations elucidate resonance perturbations that affect the distribution of IR absorption in the CF stretch region, and consequently the global warming potential of R12. Combination levels derived from rovibrational analysis lead to reassessment of the gas phase wavenumber values for the ν3 (458.6 cm(-1)), ν7 (437.7 cm(-1)) and ν9 (436.9 cm(-1)) fundamentals of C(35)Cl2F2, consistent with a cold, vapor phase far IR spectrum and previously published solid state spectra. B3LYP and MP2 anharmonic frequency calculations provide further support. At the MP2/aug-cc-pVTZ level, the root mean square (r.m.s.) error for unscaled anharmonic fundamentals is 6.2 cm(-1), decreased to 1.7 cm(-1) if only considering the seven lowest wavenumber modes, and integrated band intensities according with experimental literature values. Smaller basis sets produce band strengths that are too high. Low-resolution band assignments are reported for C(35)Cl(37)ClF2, C(37)Cl2F2, and (13)C(35)Cl2F2. PMID:25338023

  4. Spectroscopic probes of vibrationally excited molecules at chemically significant energies

    SciTech Connect

    Rizzo, T.R.

    1992-03-01

    These experiments apply multiple-laser spectroscopic techniques to investigate the bond energies, potential surface topologies, and dissociation dynamics of highly vibrationally excited molecules. Infrared-optical double resonance pumping of light atom stretch vibrations in H{sub 2}O{sub 2} and HN{sub 3} prepares reactant molecules in single rovibrational states above the unimolecular dissociation threshold on the ground potential surface, and laser induced fluorescence detection of the OH or NH fragments monitors the partitioning of energy into individual product quantum states. Product energy partitioning data from H{sub 2}O{sub 2} dissociation provide a stringent test of statistical theories as well as potential energy surface calculations. Ongoing work on HN{sub 3} seeks to determine the height of the barrier to dissociation on the singlet potential energy surface. Our most recently developed spectroscopic scheme allows the measurement of high vibrational overtone spectra of jet-cooled molecules. This approach uses CO{sub 2} laser infrared multiphoton dissociation followed by laser induced fluorescence product detection to measure weak vibrational overtone transitions in low pressure environments. Application of this scheme to record the {Delta}V{sub OH}=4 and {Delta}V{sub OH}=5 transitions of CH{sub 3}OH cooled in a supersonic free-jet demonstrates both its feasibility and its utility for simplifying high vibrational overtone spectra.

  5. A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H{sub 2}

    SciTech Connect

    Denis-Alpizar, Otoniel; Kalugina, Yulia; Stoecklin, Thierry; Vera, Mario Hernández; Lique, François

    2013-12-14

    We present a new four-dimensional potential energy surface for the collisional excitation of HCN by H{sub 2}. Ab initio calculations of the HCN–H{sub 2} van der Waals complex, considering both molecules as rigid rotors, were carried out at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12a] level of theory using an augmented correlation-consistent triple zeta (aVTZ) basis set. The equilibrium structure is linear HCN–H{sub 2} with the nitrogen pointing towards H{sub 2} at an intermolecular separation of 7.20 a{sub 0}. The corresponding well depth is −195.20 cm{sup −1}. A secondary minimum of −183.59 cm{sup −1} was found for a T-shape configuration with the H of HCN pointing to the center of mass of H{sub 2}. We also determine the rovibrational energy levels of the HCN–para-H{sub 2} and HCN–ortho-H{sub 2} complexes. The calculated dissociation energies for the para and ortho complexes are 37.79 cm{sup −1} and 60.26 cm{sup −1}, respectively. The calculated ro-vibrational transitions in the HCN–H{sub 2} complex are found to agree by more than 0.5% with the available experimental data, confirming the accuracy of the potential energy surface.

  6. Combining Theory and Experiment to Compute Highly Accurate Line Lists for Stable Molecules, and Purely AB Initio Theory to Compute Accurate Rotational and Rovibrational Line Lists for Transient Molecules

    NASA Astrophysics Data System (ADS)

    Lee, Timothy J.; Huang, Xinchuan; Fortenberry, Ryan C.; Schwenke, David W.

    2013-06-01

    Theoretical chemists have been computing vibrational and rovibrational spectra of small molecules for more than 40 years, but over the last decade the interest in this application has grown significantly. The increased interest in computing accurate rotational and rovibrational spectra for small molecules could not come at a better time, as NASA and ESA have begun to acquire a mountain of high-resolution spectra from the Herschel mission, and soon will from the SOFIA and JWST missions. In addition, the ground-based telescope, ALMA, has begun to acquire high-resolution spectra in the same time frame. Hence the need for highly accurate line lists for many small molecules, including their minor isotopologues, will only continue to increase. I will present the latest developments from our group on using the "Best Theory + High-Resolution Experimental Data" strategy to compute highly accurate rotational and rovibrational spectra for small molecules, including NH3, CO2, and SO2. I will also present the latest work from our group in producing purely ab initio line lists and spectroscopic constants for small molecules thought to exist in various astrophysical environments, but for which there is either limited or no high-resolution experimental data available. These more limited line lists include purely rotational transitions as well as rovibrational transitions for bands up through a few combination/overtones.

  7. Direct non-Born-Oppenheimer variational calculations of all bound vibrational states corresponding to the first rotational excitation of D{sub 2} performed with explicitly correlated all-particle Gaussian functions

    SciTech Connect

    Sharkey, Keeper L.; Kirnosov, Nikita; Adamowicz, Ludwik

    2015-05-07

    Direct variational calculations where the Born-Oppenheimer approximation is not assumed are done for all rovibrational states of the D{sub 2} molecule corresponding to first excited rotational level (the N = 1 states). All-particle explicitly correlated Gaussian basis functions are used in the calculations. The exponential parameters of the Gaussians are optimized with the aid of analytically calculated energy gradient determined with respect to these parameters. The results allow to determine the ortho-para spin isomerization energies as a function of the vibrational quantum number.

  8. Effect of CH stretching excitation on the reaction dynamics of F + CHD{sub 3} → DF + CHD{sub 2}

    SciTech Connect

    Yang, Jiayue; Zhang, Dong; Chen, Zhen; Jiang, Bo; Blauert, Florian; Dai, Dongxu; Wu, Guorong E-mail: xmyang@dicp.ac.cn; Zhang, Donghui; Yang, Xueming E-mail: xmyang@dicp.ac.cn

    2015-07-28

    The vibrationally excited reaction of F + CHD{sub 3}(ν{sub 1} = 1) → DF + CHD{sub 2} at a collision energy of 9.0 kcal/mol is investigated using the crossed-beams and time-sliced velocity map imaging techniques. Detailed and quantitative information of the CH stretching excitation effects on the reactivity and dynamics of the title reaction is extracted with the help of an accurate determination of the fraction of the excited CHD{sub 3} reagent in the crossed-beam region. It is found that all vibrational states of the CHD{sub 2} products observed in the ground-state reaction, which mainly involve the excitation of the umbrella mode of the CHD{sub 2} products, are severely suppressed by the CH stretching excitation. However, there are four additional vibrational states of the CHD{sub 2} products appearing in the excited-state reaction which are not presented in the ground-state reaction. These vibrational states either have the CH stretching excitation retained or involve one quantum excitation in the CH stretching and the excitation of the umbrella mode. Including all observed vibrational states, the overall cross section of the excited-state reaction is estimated to be 66.6% of that of the ground-state one. Experimental results also show that when the energy of CH stretching excitation is released during the reaction, it is deposited almost exclusively as the rovibrational energy of the DF products, with little portion in the translational degree of freedom. For vibrational states of the CHD{sub 2} products observed in both ground- and excited-state reactions, the CH stretching excitation greatly suppresses the forward scattered products, causing a noticeable change in the product angular distributions.

  9. Calculation of resonant effects in electron-impact excitation of positive ions Application to oxygen VII

    NASA Technical Reports Server (NTRS)

    Pindzola, M. S.; Temkin, A.; Bhatia, A. K.

    1979-01-01

    The general reaction theory of Feshbach is applied to the calculation of resonant effects in near-threshold electron-positive-ion excitation. The theory divides configuration space into open- and closed-channel parts, resonance effects being described by the closed-channel part. The open-channel part is handled in a distorted-wave approximation to the set of open-channel coupled equations. Various methods are suggested for handling the closed-channel part. However, an 'attached-excited-target approximation' is used explicitly, which is further approximated by a set of uncoupled closed-channel equations. As an example, the 1 1S-2 1P excitation cross section of O VII below the 3 3S threshold is calculated. Various distorted-wave approximations are investigated and results from most of them are quite similar. Resonant effects arising from the attachment of the colliding electron with the 3 3S state are found to be small, but other close-lying n = 3 states have not yet been included.

  10. Excitation and ionization of outer shells in Rb by electron impact

    NASA Astrophysics Data System (ADS)

    Roman, V.; Kupliauskienė, A.; Borovik, A.

    2015-10-01

    The relativistic distorted-wave and binary-encounter-dipole approximations were employed for calculating the electron-impact single ionization cross sections of the 5s, 4p6, 4s2, 3d10 shells and 4p6 excitation cross section for Rb atom taking into account both configuration interaction and relativistic effects. The capabilities of the most used theoretical approaches in describing the single ionization of Rb atom were considered by comparing the present and other available calculated data with the experimental total ionization and total direct single ionization cross sections over the electron-impact energy range from the 5s threshold to 600 eV. The best agreement within experimental uncertainty was obtained by using the non-relativistic binary-encounter-dipole approximation included in the LANL Atomic Physics Codes package. At present none of the used approximations (plane-wave Born or relativistic distorted wave) can satisfactorily describe the experimental excitation-autoionization cross section in rubidium because the efficient formation of the 4p6 core-excited negative-ion rubidium states at near-threshold impact energies is ignored in calculations.

  11. RESONANT CAVITY EXCITATION SYSTEM

    DOEpatents

    Baker, W.R.

    1959-08-01

    A cavity excitation circuit is described for rapidly building up and maintaining high-level oscillations in a resonant cavity. The circuit overcomes oscillation buildup slowing effects such as ion locking in the cavity by providing for the selective application of an amplified accelerating drive signal to the main cavity exciting oscillator during oscillation buildup and a direct drive signal to the oscillator thereafter.

  12. Leading order nonadiabatic corrections to rovibrational levels of H{sub 2}, D{sub 2}, and T{sub 2}

    SciTech Connect

    Pachucki, Krzysztof; Komasa, Jacek

    2015-07-21

    An efficient computational approach to nonadiabatic effects in the hydrogen molecule (H{sub 2}, D{sub 2}, and T{sub 2}) is presented. The electronic wave function is expanded in the James-Coolidge basis set, which enables obtaining a very high accuracy of nonadiabatic potentials. A single point convergence of the potentials with growing size of the basis set reveals a relative accuracy ranging from 10{sup −8} to 10{sup −13}. An estimated accuracy of the leading nonadiabatic correction to the rovibrational energy levels is of the order of 10{sup −7} cm{sup −1}. After a significant increase in the accuracy of the Born-Oppenheimer and adiabatic calculations, the nonadiabatic results presented in this report constitute another step towards highly accurate theoretical description of the hydrogen molecule.

  13. Ro-vibrational analysis of the hot bands of 13C2H4: ν7 +ν10 -ν10 and ν10 +ν12 -ν10

    NASA Astrophysics Data System (ADS)

    Ulenikov, O. N.; Gromova, O. V.; Bekhtereva, E. S.; Kashirina, N. V.; Onopenko, G. A.; Maul, C.; Bauerecker, S.

    2015-11-01

    Two "hot" absorption bands, ν7 +ν10 -ν10 and ν10 +ν12 -ν10, of 13C2H4 were recorded for the first time with a Bruker high resolution Fourier transform spectrometer and theoretically analyzed. About 640 and 270 transitions (168 and 136 upper state ro-vibrational energy values) with Jmax. = 20, Kamax . = 10 and Jmax. = 23, Kamax . = 9 for the bands ν7 +ν10 -ν10 and ν10 +ν12 -ν10, respectively, were assigned. For that purpose strong local resonance interactions with ten other closely located vibrational states were taken into account. A set of 36 varied parameters was obtained from the fit, which reproduces the initial experimental data with the rms deviation of 6.7 ×10-4 cm and which is close to experimental uncertainties.

  14. Kinetics studies following state-selective laser excitation. Final progress report, March 15, 1984--July 15, 1993

    SciTech Connect

    Keto, J.W.

    1994-04-01

    The objective of this contract was the study of state-to-state, electronic energy transfer reactions relevant to the excited state chemistry observed in discharges. We studied deactivation reactions and excitation transfer in collisions of excited states of xenon and krypton atoms with Ar, Kr, Xe and chlorine. The reactant states were excited selectively in two-photon transitions using tunable u.v. and v.u.v. lasers. Excited states produced by the collision were observed by their fluorescence. Reaction rates were measured by observing the time dependent decay of signals from reactant and product channels. In addition we measured interaction potentials of the reactants by laser spectroscopy where the laser induced fluorescence or ionization is measured as a function of laser wavelength (excitation spectra) or by measuring fluorescence spectra at fixed laser frequencies with monochromators. The spectra were obtained in the form of either lineshapes or individual lines from rovibrational transitions of bound states. Our research then required several categories of experiments in order to fully understand a reaction process: 1. High resolution laser spectroscopy of bound molecules or lineshapes of colliding pairs is used to determine potential curves for reactants. 2. Direct measurements of state-to-state reaction rates were measured by studying the time dependent loss of excited reactants and the time dependent formation of products. 3. The energy selectivity of a laser can be used to excite reactants on an excited surface with controlled internuclear configurations. For free states of reactants (as exist in a gas cell) this has been termed laser assisted reactions, while for initially bound states (as chemically bound reactants or dimers formed in supersonic beams) the experiments have been termed photo-fragmentation spectroscopy.

  15. Accurate Potential Energy Surface, Rovibrational Energy Levels, and Transitions of Ammonia C_{3v} Isotopologues: ^{14}NH_3, ^{15}NH_3, ^{14}ND_3 and ^{14}NT_3

    NASA Astrophysics Data System (ADS)

    Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.

    2009-06-01

    A further refined, global potential energy surface (PES) is computed for the C_{3v} symmetry isotopologues of ammonia, including ^{14}NH_3, ^{15}NH_3, ^{14}ND_3 and ^{14}NT_3. The refinement procedure was similar to that used in our previously reported PES, but now extends to higher J energy levels and other isotopologues. Both the diagonal Born-Oppenheimer correction and the non-adiabatic correction were included. J=0-6 rovibrational energy levels and transition frequencies of ^{14}NH_3 computed on this PES are in excellent agreement with HITRAN data. Statistics on nearly 4100 transitions and more than 1000 energy levels demonstrate the accuracy achieved by the state-of-the-art "Best Theory + Experiment" strategy. Most transition frequencies are of ±0.01-0.02 cm^{-1} accuracy. Similar accuracy has been found on ^{15}NH_3 J=0-3 rovibrational energy levels. Several transitions and energy levels in HITRAN have been identified as unreliable or suspicious, and some have been re-assigned. For ^{14}ND_3 and ^{14}NT_3, J=0-3 calculations have been performed. Agreement for pure rotation-inversion transitions is nearly perfect, with more reliable energy levels presented. On the other hand, our J=0 results suggest a re-analysis on the ^{14}ND_3 ν_1 band origin is needed. Finally, we will discuss possible future refinements leading to an even better final PES for Ammonia. X. Huang, D.W. Schwenke, and T.J. Lee, J. Chem. Phys. 129, 214304 (2008).

  16. ROVIBRATIONAL LINE LISTS FOR NINE ISOTOPOLOGUES OF THE CO MOLECULE IN THE X {sup 1}Σ{sup +} GROUND ELECTRONIC STATE

    SciTech Connect

    Li, Gang; Gordon, Iouli E.; Rothman, Laurence S.; Tan, Yan; Hu, Shui-Ming; Kassi, Samir; Campargue, Alain; Medvedev, Emile S.

    2015-01-01

    Extensive rovibrational line lists were computed for nine isotopologues of the CO molecule, namely, {sup 12}C{sup 16}O, {sup 12}C{sup 17}O, {sup 12}C{sup 18}O, {sup 13}C{sup 16}O, {sup 13}C{sup 17}O, {sup 13}C{sup 18}O, {sup 14}C{sup 16}O, {sup 14}C{sup 17}O, and {sup 14}C{sup 18}O in the ground electronic state with v ≤ 41, Δv ≤ 11, and J ≤ 150. The line intensity and position calculations were carried out using a newly determined piece-wise dipole moment function (DMF) in conjunction with the wavefunctions calculated from an experimentally determined potential energy function from Coxon and Hajigeorgiou. A direct-fit method that simultaneously fits all the reliable experimental rovibrational matrix elements has been used to construct the dipole moment function near equilibrium internuclear distance. In order to extend the amount and quality of input experimental parameters, new Cavity Ring Down Spectroscopy experiments were carried out to enable measurements of the lines in the 4-0 band with low uncertainty as well as the first measurements of lines in the 6-0 band. A new high-level ab initio DMF, derived from a finite field approach has been calculated to cover internuclear distances far from equilibrium. Accurate partition sums have been derived for temperatures up to 9000 K. In addition to air- and self-induced broadening and shift parameters, those induced by CO{sub 2} and H{sub 2} are now provided for planetary applications. A complete set of broadening and shift parameters was calculated based on sophisticated extrapolation of high-quality measured data. The line lists, which follow HITRAN formalism, are provided as supplementary material.

  17. Ab initio-informed maximum entropy modeling of rovibrational relaxation and state-specific dissociation with application to the O2 + O system

    NASA Astrophysics Data System (ADS)

    Kulakhmetov, Marat; Gallis, Michael; Alexeenko, Alina

    2016-05-01

    Quasi-classical trajectory (QCT) calculations are used to study state-specific ro-vibrational energy exchange and dissociation in the O2 + O system. Atom-diatom collisions with energy between 0.1 and 20 eV are calculated with a double many body expansion potential energy surface by Varandas and Pais [Mol. Phys. 65, 843 (1988)]. Inelastic collisions favor mono-quantum vibrational transitions at translational energies above 1.3 eV although multi-quantum transitions are also important. Post-collision vibrational favoring decreases first exponentially and then linearly as Δv increases. Vibrationally elastic collisions (Δv = 0) favor small ΔJ transitions while vibrationally inelastic collisions have equilibrium post-collision rotational distributions. Dissociation exhibits both vibrational and rotational favoring. New vibrational-translational (VT), vibrational-rotational-translational (VRT) energy exchange, and dissociation models are developed based on QCT observations and maximum entropy considerations. Full set of parameters for state-to-state modeling of oxygen is presented. The VT energy exchange model describes 22 000 state-to-state vibrational cross sections using 11 parameters and reproduces vibrational relaxation rates within 30% in the 2500-20 000 K temperature range. The VRT model captures 80 × 106 state-to-state ro-vibrational cross sections using 19 parameters and reproduces vibrational relaxation rates within 60% in the 5000-15 000 K temperature range. The developed dissociation model reproduces state-specific and equilibrium dissociation rates within 25% using just 48 parameters. The maximum entropy framework makes it feasible to upscale ab initio simulation to full nonequilibrium flow calculations.

  18. Ab initio-informed maximum entropy modeling of rovibrational relaxation and state-specific dissociation with application to the O2 + O system.

    PubMed

    Kulakhmetov, Marat; Gallis, Michael; Alexeenko, Alina

    2016-05-01

    Quasi-classical trajectory (QCT) calculations are used to study state-specific ro-vibrational energy exchange and dissociation in the O2 + O system. Atom-diatom collisions with energy between 0.1 and 20 eV are calculated with a double many body expansion potential energy surface by Varandas and Pais [Mol. Phys. 65, 843 (1988)]. Inelastic collisions favor mono-quantum vibrational transitions at translational energies above 1.3 eV although multi-quantum transitions are also important. Post-collision vibrational favoring decreases first exponentially and then linearly as Δv increases. Vibrationally elastic collisions (Δv = 0) favor small ΔJ transitions while vibrationally inelastic collisions have equilibrium post-collision rotational distributions. Dissociation exhibits both vibrational and rotational favoring. New vibrational-translational (VT), vibrational-rotational-translational (VRT) energy exchange, and dissociation models are developed based on QCT observations and maximum entropy considerations. Full set of parameters for state-to-state modeling of oxygen is presented. The VT energy exchange model describes 22 000 state-to-state vibrational cross sections using 11 parameters and reproduces vibrational relaxation rates within 30% in the 2500-20 000 K temperature range. The VRT model captures 80 × 10(6) state-to-state ro-vibrational cross sections using 19 parameters and reproduces vibrational relaxation rates within 60% in the 5000-15 000 K temperature range. The developed dissociation model reproduces state-specific and equilibrium dissociation rates within 25% using just 48 parameters. The maximum entropy framework makes it feasible to upscale ab initio simulation to full nonequilibrium flow calculations. PMID:27155635

  19. ROVIBRATIONALLY RESOLVED DIRECT PHOTODISSOCIATION THROUGH THE LYMAN AND WERNER TRANSITIONS OF H{sub 2} FOR FUV/X-RAY-IRRADIATED ENVIRONMENTS

    SciTech Connect

    Gay, C. D.; Porter, R. L.; Stancil, P. C.; Abel, N. P.; Ferland, G. J.; Shaw, G.; Van Hoof, P. A. M.; Williams, R. J. R. E-mail: ryanlporter@gmail.com E-mail: npabel2@gmail.com E-mail: gargishaw@gmail.com E-mail: robin.williams@awe.co.uk

    2012-02-10

    Using ab initio potential curves and dipole transition moments, cross-section calculations were performed for the direct continuum photodissociation of H{sub 2} through the B{sup 1}{Sigma}{sup +}{sub u} <- X{sup 1}{Sigma}{sup +}{sub g} (Lyman) and C{sup 1}{Pi}{sub u} <- X{sup 1}{Sigma}{sup +}{sub g} (Werner) transitions. Partial cross-sections were obtained for wavelengths from 100 A to the dissociation threshold between the upper electronic state and each of the 301 bound rovibrational levels v''J'' within the ground electronic state. The resulting cross-sections are incorporated into three representative classes of interstellar gas models: diffuse clouds, photon-dominated regions, and X-ray-dominated regions (XDRs). The models, which used the CLOUDY plasma/molecular spectra simulation code, demonstrate that direct photodissociation is comparable to fluorescent dissociation (or spontaneous radiative dissociation, the Solomon process) as an H{sub 2} destruction mechanism in intense far-ultraviolet or X-ray-irradiated gas. In particular, changes in H{sub 2} rotational column densities are found to be as large as 20% in the XDR model with the inclusion of direct photodissociation. The photodestruction rate from some high-lying rovibrational levels can be enhanced by pumping from H Ly{beta} due to a wavelength coincidence with cross-section resonances resulting from quasi-bound levels of the upper electronic states. Given the relatively large size of the photodissociation data set, a strategy is described to create truncated, but reliable, cross-section data consistent with the wavelength resolving power of typical observations.

  20. 8. POWERHOUSE INTERIOR SHOWING EXCITER No. 1 IN FOREGROUND, EXCITER ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    8. POWERHOUSE INTERIOR SHOWING EXCITER No. 1 IN FOREGROUND, EXCITER No. 2., AND GENERATOR UNITS BEHIND EXCITER No. 2 IN BACKGROUND. EXCITER No. 1 GENERATOR HAS A COVER OVER TOP HALF OF COMMUTATOR ELEMENT. VIEW TO NORTHWEST. - Rush Creek Hydroelectric System, Powerhouse Exciters, Rush Creek, June Lake, Mono County, CA

  1. Excited Charm States

    SciTech Connect

    Shukla, S.

    1994-12-31

    Characteristics of mass spectra and decays of orbitally excited charm mesons and baryons, expected on the basis of quark models and Heavy Quark Symmetry, are briefly described. The difficulties associated with measurements on these excited states are discussed. The accuracy and reliability of currently available experimental information is examined. The reasons, for the widely accepted spin-parity assignments to the observed excited mesons and baryons, are stated. Finally, the experimental data, with the accepted spin-parity assignments, is compared with expectations based on quark models and Heavy Quark Symmetry.

  2. Excitation by rockets

    NASA Technical Reports Server (NTRS)

    Tammadge, C. E.

    1975-01-01

    Standard methods of excitation are not always practical when a single mode of known frequency requires investigation. This form of investigation is often required on a modified aircraft. A new method of excitation was developed and proved in flight, which consists of firing small rocket charges attached to the aircraft structure. Damping values at gradually increasing airspeeds are obtained, as in Stick Jerk tests, and flutter speeds predicted.

  3. Autoionization study of the Argon 2p satellites excited near the argon 2s threshold

    SciTech Connect

    Wang, H.; Glans, P.; Hemmers, O.

    1997-04-01

    The dynamics of near-threshold photoionization is a complex phenomenon in which the many-electron character of the wavefunctions plays an important role. According to generalized time-independent resonant scattering theory, the transition matrix element from an initial state to a final state is the summation of the amplitudes of direct photoionization and an indirect term in which intermediate states are involved and the resonant behavior is embedded. Studies of the interference effects of intermediate states have been explored in the cases where the direct term is negligible. In the present work, electron time-of-flight spectra of the Ar 2p satellites were measured at two angles (magic and 0{degrees}) in the dipole plane with the exciting photon energy tuned in the vicinity of the Ar 2s threshold. For excitation far below or above the 2s threshold, the 2p satellites spectrum is dominated by 3p to np shakeup contributions upon the ionization of a 2p electron.

  4. Rovibrational spectra of ammonia. II. Detailed analysis, comparison, and prediction of spectroscopic assignments for 14NH3, 15NH3, and 14ND3.

    PubMed

    Huang, Xinchuan; Schwenke, David W; Lee, Timothy J

    2011-01-28

    Several aspects of ammonia rovibrational spectra have been investigated using the new HSL-2 potential energy surface that includes an approximate correction for nonadiabatic effects. The unprecedented accuracy of rovibrational energy levels and transition energies computed using HSL-2 was demonstrated in Part I of this study. For (14)NH(3), new assignments for a few ν(3) + ν(4) band transitions and energy levels are suggested, and discrepancies between computed and HITRAN energy levels in the 2ν(4) band are analyzed (2ν(4) is the most difficult band below 5000 cm(-1)). New assignments are suggested for existing or missing 2ν(4) levels. Several new vibrational bands are identified from existing, unassigned HITRAN data, including 2ν(2) + ν(4), (ν(3) + ν(4)) -A(')∕A("), ν(1) + 2ν(2), and 2ν(2) + 2ν(4). The strong mixing between the 2ν(4) and 2ν(2) + ν(4) bands is carefully examined and found to be the source of the difficulties in the experimental modeling of 2ν(4). Discussion is presented for preliminary J = 10 results, where the overall root-mean-square error is estimated to be less than 0.039 cm(-1). The analysis of the 4ν(2) band demonstrates both the reliability and the accuracy of predictions from HSL-2. The full list of computed J = 0 band origins (with assignments) and the inversion splittings up to 7000-8000 cm(-1) above the zero-point energy are presented. J = 0-2 levels are reported for those bands below 5100 cm(-1) that are missing from the HITRAN database. For (15)NH(3), excellent agreement is found for the available ν(2) and ν(3) + ν(4)(E) transition energies, but significant deficiencies are shown for HITRAN levels and several corrections are suggested. The (15)N isotopic effects are presented for the J = 0-6 levels of 13 HITRAN bands. For (14)ND(3), we reproduce the pure rotational inversion spectra line frequencies with an accuracy similar to that for (14)NH(3). However, it is not possible to reproduce simultaneously all four

  5. Rovibrational spectra of ammonia. II. Detailed analysis, comparison, and prediction of spectroscopic assignments for 14NH3,15NH3, and 14ND3

    NASA Astrophysics Data System (ADS)

    Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.

    2011-01-01

    Several aspects of ammonia rovibrational spectra have been investigated using the new HSL-2 potential energy surface that includes an approximate correction for nonadiabatic effects. The unprecedented accuracy of rovibrational energy levels and transition energies computed using HSL-2 was demonstrated in Part I of this study. For 14NH3, new assignments for a few ν3 + ν4 band transitions and energy levels are suggested, and discrepancies between computed and HITRAN energy levels in the 2ν4 band are analyzed (2ν4 is the most difficult band below 5000 cm-1). New assignments are suggested for existing or missing 2ν4 levels. Several new vibrational bands are identified from existing, unassigned HITRAN data, including 2ν2 + ν4, (ν3 + ν4) -A'/A'', ν1 + 2ν2, and 2ν2 + 2ν4. The strong mixing between the 2ν4 and 2ν2 + ν4 bands is carefully examined and found to be the source of the difficulties in the experimental modeling of 2ν4. Discussion is presented for preliminary J = 10 results, where the overall root-mean-square error is estimated to be less than 0.039 cm-1. The analysis of the 4ν2 band demonstrates both the reliability and the accuracy of predictions from HSL-2. The full list of computed J = 0 band origins (with assignments) and the inversion splittings up to 7000-8000 cm-1 above the zero-point energy are presented. J = 0-2 levels are reported for those bands below 5100 cm-1 that are missing from the HITRAN database. For 15NH3, excellent agreement is found for the available ν2 and ν3 + ν4(E) transition energies, but significant deficiencies are shown for HITRAN levels and several corrections are suggested. The 15N isotopic effects are presented for the J = 0-6 levels of 13 HITRAN bands. For 14ND3, we reproduce the pure rotational inversion spectra line frequencies with an accuracy similar to that for 14NH3. However, it is not possible to reproduce simultaneously all four pairs of inversion-split vibrational fundamentals to better than 0.05 cm-1

  6. Improving the calculation of rovibrational spectra of five-atom molecules with three identical atoms by using a C3upsilonG6 symmetry-adapted grid: applied to CH3D and CHD3.

    PubMed

    Wang, Xiao-Gang; Carrington, Tucker

    2005-10-15

    In this paper we report two improvements on the approach we have used to compute rovibrational levels of methane and apply the new ideas to calculate rovibrational levels of two methane isotopomers CH3D and CHD3. Both improvements make the bend calculation better. The first improvement is a G6-invariant (or C3upsilon-invariant) grid which is designed such that each point on the grid is mapped to another point on the grid by any of the G6 operations. The second improvement is the use of fast Fourier transform (FFT) to compute the bend potential matrix-vector products. The FFT matrix-vector product is about three and ten times faster than the previous sequential summation method for the J=0 and J>0 cases, respectively. The calculated J=1 rovibrational levels of CH3D and CHD3 on the Schwenke and Partridge [Spectrochim. Acta, Part A 57, 887 (2001)] ab initio potential are in good agreement (within 6 cm(-1) for the levels up to 3000 cm(-1)) with the experimental data. The agreement is even better (within 0.1 cm(-1) for the levels up to 6000 cm(-1)) if the associated J=0 energies are subtracted. PMID:16252944

  7. High sensitivity Cavity Ring Down Spectroscopy of N2O near 1.22 μm: (I) Rovibrational assignments and band-by-band analysis

    NASA Astrophysics Data System (ADS)

    Karlovets, E. V.; Campargue, A.; Kassi, S.; Perevalov, V. I.; Tashkun, S. A.

    2016-01-01

    The absorption spectrum of nitrous oxide (N2O) in natural isotopic abundance has been recorded near 1.22 μm by Cavity Ring Down Spectroscopy using an External Cavity Diode Laser (ECDL) as light source. The room temperature recordings were performed at a pressure of 10.0 Torr in the 7915-8334 cm-1 spectral range (1.26-1.19 μm). The typical noise equivalent absorption of the spectra, on the order of αmin~2×10-11 cm-1, allowed for the detection of lines with intensities on the order of 5×10-29 cm/molecule. More than 3300 transitions belonging to 64 bands of five nitrous oxide isotopologues (14N216O, 14N15N16O, 15N14N16O, 14N218O and 14N217O) have been rovibrationally assigned on the basis of the predictions of the effective Hamiltonian models developed for each isotopologue. For comparison, only 13 bands were previously measured by Fourier Transform spectroscopy in the studied region. All identified bands belong to the ΔP=13 and 14 series of transitions, where P=2V1+V2+4V3 is the polyad number (Vi are vibrational quantum numbers). The line positions and intensities are provided for all assigned lines. The maximum deviations between the measured position values and those predicted by the effective Hamiltonian models are about 0.2 cm-1 for the main isotopologue but reach values larger than 1 cm-1 for the less abundant minor isotopologues. The band-by-band analysis led to the determination of the rovibrational parameters of a total of 62 bands. The typical rms value of the (νobs-νfit) differences is 0.7×10-3 cm-1. Among the 62 bands, 49 are newly measured, for 13 others the rotational analysis is significantly improved and extended. A few resonance perturbations due to intra- and inter-polyad couplings are identified and discussed.

  8. Excitation Methods for Bridge Structures

    SciTech Connect

    Farrar, C.R.; Duffy, T.A.; Cornwell, P.J.; Doebling, S.W.

    1999-02-08

    This paper summarizes the various methods that have been used to excited bridge structures during dynamic testing. The excitation methods fall into the general categories of ambient excitation methods and measured-input excitation methods. During ambient excitation the input to the bridge is not directly measured. In contrast, as the category label implies, measured-input excitations are usually applied at a single location where the force input to the structure can be monitored. Issues associated with using these various types of measurements are discussed along with a general description of the various excitation methods.

  9. Electronic structure and rovibrational calculation of the low-lying states of the RbYb molecule

    NASA Astrophysics Data System (ADS)

    Tohme, S. N.; Korek, M.

    2013-01-01

    Complete Active Space Self Consistent Field (CASSCF) method with Multi Reference Configuration Interaction (MRCI) calculations is used to investigate the potential energy curves of the low-lying 29 electronic states in the representation 2s+1Λ(+/-) of the RbYb molecule (single and double excitations with Davidson corrections). The harmonic frequency ωe, the internuclear distance Re and the electronic energy with respect to the ground state Te have been calculated. The eigenvalues Ev, the rotational constant Bv, and the abscissas of the turning points Rmin and Rmax have been investigated using the canonical functions approach. The comparison between the values of the present work and those available in the literature for several states shows a very good agreement. Twenty-six new states have been studied here for the first time.

  10. Positron excitation of neon

    NASA Technical Reports Server (NTRS)

    Parcell, L. A.; Mceachran, R. P.; Stauffer, A. D.

    1990-01-01

    The differential and total cross section for the excitation of the 3s1P10 and 3p1P1 states of neon by positron impact were calculated using a distorted-wave approximation. The results agree well with experimental conclusions.

  11. Keeping Excitement in Teaching.

    ERIC Educational Resources Information Center

    Simpson, Ronald D.

    1987-01-01

    A discussion of the importance of faculty renewal and positive attitudes toward teaching suggests five ways to keep energy and excitement in teaching, including focusing more on students, allowing students more responsibility, using varied teaching methods, taking on teaching challenges, and planning periodic activities away from the classroom.…

  12. Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for ³²S¹⁶O₂ up to 8000 cm⁻¹.

    PubMed

    Huang, Xinchuan; Schwenke, David W; Lee, Timothy J

    2014-03-21

    A purely ab initio potential energy surface (PES) was refined with selected (32)S(16)O2 HITRAN data. Compared to HITRAN, the root-mean-squares error (σ(RMS)) for all J = 0-80 rovibrational energy levels computed on the refined PES (denoted Ames-1) is 0.013 cm(-1). Combined with a CCSD(T)/aug-cc-pV(Q+d)Z dipole moment surface (DMS), an infrared (IR) line list (denoted Ames-296K) has been computed at 296 K and covers up to 8000 cm(-1). Compared to the HITRAN and CDMS databases, the intensity agreement for most vibrational bands is better than 85%-90%. Our predictions for (34)S(16)O2 band origins, higher energy (32)S(16)O2 band origins and missing (32)S(16)O2 IR bands have been verified by most recent experiments and available HITRAN data. We conclude that the Ames-1 PES is able to predict (32/34)S(16)O2 band origins below 5500 cm(-1) with 0.01-0.03 cm(-1) uncertainties, and the Ames-296K line list provides continuous, reliable and accurate IR simulations. The K(a)-dependence of both line position and line intensity errors is discussed. The line list will greatly facilitate SO2 IR spectral experimental analysis, as well as elimination of SO2 lines in high-resolution astronomical observations. PMID:24655184

  13. Anharmonic rovibrational calculations of singlet cyclic C{sub 4} using a new ab initio potential and a quartic force field

    SciTech Connect

    Wang, Xiaohong; Bowman, Joel M.; Huang, Xinchuan; Lee, Timothy J.

    2013-12-14

    We report a CCSD(T)/cc-pCV5Z quartic force field (QFF) and a semi-global CCSD(T)-F12b/aug-cc-pVTZ potential energy surface (PES) for singlet, cyclic C{sub 4}. Vibrational fundamentals, combinations, and overtones are obtained using vibrational second-order perturbation theory (VPT2) and the vibrational configuration-interaction (VCI) approach. Agreement is within 10 cm{sup −1} between the VCI calculated fundamentals on the QFF and PES using the MULTIMODE (MM) program, and VPT2 and VCI results agree for the fundamentals. The agreement between VPT2-QFF and MM-QFF results is also good for the C{sub 4} combinations and overtones. The J = 1 and J = 2 rovibrational energies are reported from both VCI (MM) on the PES and VPT2 on the QFF calculations. The spectroscopic constants of {sup 12}C{sub 4} and two C{sub 2v}-symmetry, single {sup 13}C-substituted isotopologues are presented, which may help identification of cyclic C{sub 4} in future experimental analyses or astronomical observations.

  14. Precise ro-vibrational analysis of molecular bands forbidden in absorption: The ν8 +ν10 band of 13C2H4

    NASA Astrophysics Data System (ADS)

    Ulenikov, O. N.; Gromova, O. V.; Bekhtereva, E. S.; Kashirina, N. V.; Maul, C.; Bauerecker, S.

    2015-10-01

    The high resolution spectra of the 13C2H4 molecule was recorded with a Bruker IFS 120 Fourier transform spectrometer and theoretically analyzed in the 1650 - 1800cm-1 region of the ν8 +ν10 band which is forbidden in absorption. About 1200 experimental transitions with the maximum values of quantum numbers Jmax. = 34 and Kamax. = 17 were assigned to the ν8 +ν10 band. On that basis the 516 high accuracy ro-vibrational energies of the (v8=v10=1) vibrational state, as well as energy levels with J ≤ 2 of the (v4 =v8 = 1) and (v7 =v8 = 1) vibrational states, were determined which then were used as input data in the weighted fit of spectroscopic parameters of the Hamiltonian (strong local resonance interactions of the ν8 +ν10 band with the bands ν4 +ν8 and ν7 +ν8 have been taken into account). A set of 34 vibrational, rotational, centrifugal distortion, and resonance interaction parameters was obtained from the fit. These parameters reproduce positions of about 1200 experimentally recorded and assigned transitions with the rms error drms = 0.00018cm-1 (blended and very weak transitions are not taken into account in that case).

  15. Highly Accurate Potential Energy Surface, Dipole Moment Surface, Rovibrational Energy Levels, and Infrared Line List for (32)S(16)O2 up to 8000 cm(exp -1)

    NASA Technical Reports Server (NTRS)

    Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.

    2014-01-01

    A purely ab initio potential energy surface (PES) was refined with selected (32)S(16)O2 HITRAN data. Compared to HITRAN, the root-mean-squares error (RMS) error for all J=0-80 rovibrational energy levels computed on the refined PES (denoted Ames-1) is 0.013 cm(exp -1). Combined with a CCSD(T)/aug-cc-pV(Q+d)Z dipole moment surface (DMS), an infrared (IR) line list (denoted Ames-296K) has been computed at 296K and covers up to 8,000 cm(exp -1). Compared to the HITRAN and CDMS databases, the intensity agreement for most vibrational bands is better than 85-90%. Our predictions for (34)S(16)O2 band origins, higher energy (32)S(16)O2 band origins and missing (32)S(16)O2 IR bands have been verified by most recent experiments and available HITRAN data. We conclude that the Ames-1 PES is able to predict (32/34)S(16)O2 band origins below 5500 cm(exp -1) with 0.01-0.03 cm(exp -1) uncertainties, and the Ames-296K line list provides continuous, reliable and accurate IR simulations. The Ka-dependence of both line position and line intensity errors is discussed. The line list will greatly facilitate SO2 IR spectral experimental analysis, as well as elimination of SO2 lines in high-resolution astronomical observations.

  16. The excitation of HCN and HCO{sup +} in the galactic center circumnuclear disk

    SciTech Connect

    Mills, E. A. C.; Güsten, R.; Requena-Torres, M. A.; Morris, M. R.

    2013-12-10

    We present new observations of HCN and HCO{sup +} in the circumnuclear disk (CND) of the Galaxy, which we obtained with the Atacama Pathfinder Experiment telescope. We mapped emission in rotational lines of HCN J = 3-2, 4-3, and 8-7, as well as of HCO{sup +} J = 3-2, 4-3, and 9-8. We also present spectra of H{sup 13}CN J = 3-2 and 4-3 as well as H{sup 13}CO{sup +} J = 3-2 and 4-3 toward four positions in the CND. Using the intensities of all of these lines, we present an excitation analysis for each molecule using the non-LTE radiative transfer code RADEX. The HCN line intensities toward the northern emission peak of the CND yield log densities (cm{sup –3}) of 5.6{sub −0.6}{sup +0.6}, consistent with those measured with HCO{sup +} as well as with densities recently reported for this region from an excitation analysis of highly excited lines of CO. These densities are too low for the gas to be tidally stable. The HCN line intensities toward the CND's southern emission peak yield log densities of 6.5{sub −0.7}{sup +0.5}, higher than densities determined for this part of the CND with CO (although the densities measured with HCO{sup +}, log [n] = 5.6{sub −0.2}{sup +0.2}, are more consistent with the CO-derived densities). We investigate whether the higher densities we infer from HCN are affected by midinfrared radiative excitation of this molecule through its 14 μm rovibrational transitions. We find that radiative excitation is important for at least one clump in the CND, where we additionally detect the J = 4-3, v {sub 2} = 1 vibrationally excited transition of HCN, which is excited by dust temperatures of ≳125-150 K. If this hot dust is present elsewhere in the CND, it could lower our inferred densities, potentially bringing the HCN-derived densities for the southern part of the CND into agreement with those measured using HCO{sup +} and CO. Additional sensitive, high-resolution submillimeter observations, as well as midinfrared observations, would be

  17. Resonant Auger decay of core-excited CO molecules in intense x-ray laser pulses: the O(1s → π*) excitation

    NASA Astrophysics Data System (ADS)

    Demekhin, Ph V.; Cederbaum, L. S.

    2013-08-01

    The dynamics of the resonant Auger (RA) decay of the core-excited CO*(1s-1π*) molecule in intense x-ray laser pulses is studied theoretically. The present approach includes the impact of the analogue of conical intersections of the complex potential energy surfaces of the ground and ‘dressed’ resonant states induced by intense x-ray pulses. It also takes into account the decay of the resonance and the direct photoionization of the ground state, both populating the same final ionic states coherently, as well as the direct photoionization of the resonance state itself. The individual impacts of these physical processes on the total ion yield, the CO+(A 2Π) electron spectrum and the ro-vibrational distributions of the neutral molecules remaining in the ground electronic state after the laser pulse has expired are analysed and compared to those reported previously for the C*O resonance. It is also demonstrated that the RA effect of molecules by strong laser pulses of resonant carrier frequency is an efficient process to produce two-site double-core-hole-one-particle states of CO*.

  18. Cross sections for electron impact excitation of the b 3Sigma(+)u state of H2 - An application of the Schwinger multichannel variational method

    NASA Technical Reports Server (NTRS)

    Lima, M. A. P.; Gibson, T. L.; Mckoy, V.; Huo, W. M.

    1985-01-01

    In this and the two accompanying letters, the results of calculations of the cross sections for electron impact excitation of the b 3Sigma(+)u state of H2, for collision energies from near threshold to 30 eV, are presented. These results are obtained using a multichannel extension of the Schwinger variational principle at the two-state level. The quantitative agreement between the integral cross sections of these three studies is very good. Inclusion of correlation terms in the scattering wavefunctions, which relax the orthogonality between bound and continuum orbitals, is seen to affect the cross sections substantially. Although a comparison of these calculated cross sections with available experimental data is encouraging, some seious discrepancies exist.

  19. Fluorescence Excitation Models of Ammonia and Amidogen Radical (NH2) in Comets: Application to Comet C/2004 Q2 (Machholz)

    NASA Technical Reports Server (NTRS)

    Kawakita, Hideyo; Mumma, Michael J.

    2011-01-01

    Ammonia is a major reservoir of nitrogen atoms in cometary materials. However, detections of ammonia in comets are rare, with several achieved at radio wavelengths. A few more detections were obtained through near-infrared observations (around the 3 m wavelength region), but moderate relative velocity shifts are required to separate emission lines of cometary ammonia from telluric absorption lines in the 3 micron wavelength region. On the other hand, the amidogen radical (NH2 -- a photodissociation product of ammonia in the coma) also shows rovibrational emission lines in the 3 micron wavelength region. Thus, gas production rates for ammonia can be determined from the rovibrational emission lines of ammonia (directly) and amidogen radical (indirectly) simultaneously in the near-infrared. In this article, we present new fluorescence excitation models for cometary ammonia and amidogen radical in the near-infrared, and we apply these models to the near-infrared high-dispersion spectra of comet C/2004 Q2 (Machholz) to determine the mixing ratio of ammonia to water in the comet. Based on direct detection of NH3 lines, the mixing ratio of NH3/H2O is 0.46% +/- 0.03% in C/2004 Q2 (Machholz), in agreement with other results. The mixing ratio of ammonia determined from the NH2 observations (0.31% -- 0.79%) is consistent but has relatively larger error, owing to uncertainty in the photodissociation rates of ammonia. At the present level of accuracy, we confirm that NH3 could be the sole parent of NH2 in this comet.

  20. Magnetostrictive resonance excitation

    DOEpatents

    Schwarz, Ricardo B.; Kuokkala, Veli-Tapani

    1992-01-01

    The resonance frequency spectrum of a magnetostrictive sample is remotely determined by exciting the magnetostrictive property with an oscillating magnetic field. The permeability of a magnetostrictive material and concomitant coupling with a detection coil varies with the strain in the material whereby resonance responses of the sample can be readily detected. A suitable sample may be a magnetostrictive material or some other material having at least one side coated with a magnetostrictive material. When the sample is a suitable shape, i.e., a cube, rectangular parallelepiped, solid sphere or spherical shell, the elastic moduli or the material can be analytically determined from the measured resonance frequency spectrum. No mechanical transducers are required and the sample excitation is obtained without contact with the sample, leading to highly reproducible results and a measurement capability over a wide temperature range, e.g. from liquid nitrogen temperature to the Curie temperature of the magnetostrictive material.

  1. Harmonically excited orbital variations

    SciTech Connect

    Morgan, T.

    1985-08-06

    Rephrasing the equations of motion for orbital maneuvers in terms of Lagrangian generalized coordinates instead of Newtonian rectangular cartesian coordinates can make certain harmonic terms in the orbital angular momentum vector more readily apparent. In this formulation the equations of motion adopt the form of a damped harmonic oscillator when torques are applied to the orbit in a variationally prescribed manner. The frequencies of the oscillator equation are in some ways unexpected but can nonetheless be exploited through resonant forcing functions to achieve large secular variations in the orbital elements. Two cases are discussed using a circular orbit as the control case: (1) large changes in orbital inclination achieved by harmonic excitation rather than one impulsive velocity change, and (2) periodic and secular changes to the longitude of the ascending node using both stable and unstable excitation strategies. The implications of these equations are also discussed for both artificial satellites and natural satellites. For the former, two utilitarian orbits are suggested, each exploiting a form of harmonic excitation. 5 refs.

  2. Aperture excited dielectric antennas

    NASA Technical Reports Server (NTRS)

    Crosswell, W. F.; Chatterjee, J. S.; Mason, V. B.; Tai, C. T.

    1974-01-01

    The results of a comprehensive experimental and theoretical study of the effect of placing dielectric objects over the aperture of waveguide antennas are presented. Experimental measurements of the radiation patterns, gain, impedance, near-field amplitude, and pattern and impedance coupling between pairs of antennas are given for various Plexiglas shapes, including the sphere and the cube, excited by rectangular, circular, and square waveguide feed apertures. The waveguide excitation of a dielectric sphere is modeled using the Huygens' source, and expressions for the resulting electric fields, directivity, and efficiency are derived. Calculations using this model show good overall agreement with experimental patterns and directivity measurements. The waveguide under an infinite dielectric slab is used as an impedance model. Calculations using this model agree qualitatively with the measured impedance data. It is concluded that dielectric loaded antennas such as the waveguide excited sphere, cube, or sphere-cylinder can produce directivities in excess of that obtained by a uniformly illuminated aperture of the same cross section, particularly for dielectric objects with dimensions of 2 wavelengths or less. It is also shown that for certain configurations coupling between two antennas of this type is less than that for the same antennas without dielectric loading.

  3. Apparatus for photon excited catalysis

    NASA Technical Reports Server (NTRS)

    Saffren, M. M. (Inventor)

    1977-01-01

    An apparatus is described for increasing the yield of photonically excited gas phase reactions by extracting excess energy from unstable, excited species by contacting the species with the surface of a finely divided solid.

  4. Infrared rovibrational spectroscopy of OH–C{sub 2}H{sub 2} in {sup 4}He nanodroplets: Parity splitting due to partially quenched electronic angular momentum

    SciTech Connect

    Douberly, Gary E. Liang, Tao; Raston, Paul L.; Marshall, Mark D.

    2015-04-07

    The T-shaped OH–C{sub 2}H{sub 2} complex is formed in helium droplets via the sequential pick-up and solvation of the monomer fragments. Rovibrational spectra of the a-type OH stretch and b-type antisymmetric CH stretch vibrations contain resolved parity splitting that reveals the extent to which electronic angular momentum of the OH moiety is quenched upon complex formation. The energy difference between the spin-orbit coupled {sup 2}B{sub 1} (A″) and {sup 2}B{sub 2} (A′) electronic states is determined spectroscopically to be 216 cm{sup −1} in helium droplets, which is 13 cm{sup −1} larger than in the gas phase [Marshall et al., J. Chem. Phys. 121, 5845 (2004)]. The effect of the helium is rationalized as a difference in the solvation free energies of the two electronic states. This interpretation is motivated by the separation between the Q(3/2) and R(3/2) transitions in the infrared spectrum of the helium-solvated {sup 2}Π{sub 3/2} OH radical. Despite the expectation of a reduced rotational constant, the observed Q(3/2) to R(3/2) splitting is larger than in the gas phase by ≈0.3 cm{sup −1}. This observation can be accounted for quantitatively by assuming the energetic separation between {sup 2}Π{sub 3/2} and {sup 2}Π{sub 1/2} manifolds is increased by ≈40 cm{sup −1} upon helium solvation.

  5. Using Diffusion Monte Carlo to Probe the Rotationally Excited States of H_3^+ and its Isotopologues

    NASA Astrophysics Data System (ADS)

    Wellen, Bethany A.; Petit, Andrew S.; McCoy, Anne B.

    2011-06-01

    H3-ND_n^+ are among the most abundant polyatomic ions in the universe. Moreover, the deuterated isotopologues are thought to play a key role in the astrochemical reactions governing the H/D fractionation of "metallic" species in the interstellar medium. An accurate quantum mechanical treatment of these species, as well as any reactions involving them, requires a methodology capable of capturing their large fluxionality as well as the constraints, due to particle exchange symmetries, on their physically allowed rovibrational states. Diffusion Monte Carlo (DMC) has been shown to be a highly successful technique for treating quantum zero-point effects of very floppy molecules and clusters and our group has recently developed a fixed-node DMC methodology capable of including the effects of rotational excitation. Here, we report the results of DMC calculations of the rotationally excited states of H_3^+ and its isotopologues. In particular, comparison with converged variational calculations involving states with J ≤ 20 provides the most thorough test yet of the range of quantum states over which the assumptions underlying our rotationally excited state DMC methodology can be reliably applied. Finally, the implications of this work on our overall goal of using DMC based methodologies to map out the energetics of the reaction of H3-ND_n^+ with HD will be discussed. T. R. Geballe and T. Oka, Science 312, 1610 (2006) E. Hugo, O. Asvany, and S. Schlemmer, J. Chem. Phys. 130, 164302 (2009) A. S. Petit and A. B. McCoy, J. Phys. Chem. A 113, 12706 (2009)

  6. Search for Gluonic Excitations

    SciTech Connect

    Paul Eugenio

    2007-10-01

    Studies of meson spectra via strong decays provide insight regarding QCD at the confinement scale. These studies have led to phenomenological models for QCD such as the constituent quark model. However, QCD allows for a much richer spectrum of meson states which include extra states such as exotics, hybrids, multi-quarks, and glueballs. First discussion of the status of exotic meson searches is given followed by a discussion of plans at Jefferson Lab to double the energy of the machine to 12 GeV, which will allow us to access photoproduction of mesons in search for gluonic excited states.

  7. Search for Gluonic Excitations

    SciTech Connect

    Eugenio, Paul

    2007-10-26

    Studies of meson spectra via strong decays provide insight regarding QCD at the confinement scale. These studies have led to phenomenological models for QCD such as the constituent quark model. However, QCD allows for a much richer spectrum of meson states which include extra states such as exotics, hybrids, multi-quarks, and glueballs. First discussion of the status of exotic meson searches is given followed by a discussion of plans at Jefferson Lab to double the energy of the machine to 12 GeV, which will allow us to access photoproduction of mesons in search for gluonic excited states.

  8. SHOCK-EXCITED OSCILLATOR

    DOEpatents

    Creveling, R.

    1957-12-17

    S> A shock-excited quartz crystal oscillator is described. The circuit was specifically designed for application in micro-time measuring work to provide an oscillator which immediately goes into oscillation upon receipt of a trigger pulse and abruptly ceases oscillation when a second pulse is received. To achieve the instant action, the crystal has a prestressing voltage applied across it. A monostable multivibrator receives the on and off trigger pulses and discharges a pulse through the crystal to initiate or terminate oscillation instantly.

  9. VUV fluorescence following electron-impact dissociative excitation of CS{sub 2}

    SciTech Connect

    Brotton, S. J.; McConkey, J. W.

    2011-01-15

    Electron-impact dissociation of CS{sub 2} has been studied by observation of the atomic spectral emission features in the range 115-170 nm. Absolute photoemission cross sections are presented over the complete wavelength range for an incident electron energy of 100 eV. As an example, the measured cross section of the strong C i emission at 165.7 nm, which is a prominent feature in many solar and other extraterrestrial spectra, is (1.45{+-}0.19)x10{sup -18} cm{sup 2}. Comparison with earlier cross-sectional measurements suggest that these were too high by a factor of more than three. Excitation functions of the dominant C i (156.1 nm) and S i (147.4 nm) emission lines have been measured for electron-impact energies from threshold to 360 eV. From appearance energy measurements in the near-threshold region, likely fragmentation channels are identified which involve both two-fragment breakup and total fragmentation of the parent CS{sub 2}.

  10. Nuclear excited xenon flashlamp

    SciTech Connect

    Cox, J.D.

    1982-01-01

    The optical emissions of nuclear excited Xenon plasmas were investigated to determine basic parameters important to photolytic pumping of lasers. Gas mixtures of Helium-3 and Xenon were irradiated in the steady state mode in the University of Florida Training Reactor at neutron flux levels of about 10/sup 12//cm/sup 2/.s, generating a power density in the gas of approximately 3 milliwatts/cm/sup 3/. Optical emissions from the gas were primarily due to Xe/sub 2/* band emission at 172 nm with a few Xell lines in the visible and ir. Energy transfer from the /sup 3/He(n,p)T reaction to the Xe/sub 2/* 172 nm band was 67.0% +- 10%. High pressure gas mixtures (4 atm.) of Helium-3 and Xenon were irradiated in the pulse mode (250 ..mu..s FWHM) at the fast burst reactor at the Aberdeen Pulsed Radiation Facility at thermal neutron flux levels of about 10/sup 17//cm/sup 2/.s, generating a power density in the gas of about 1 kilowatt/cm/sup 3/. Optical emissions from the gas extended from the vacuum ultraviolet through the visible to the infrared, resembling a discharge excited lamp with a current density of about 1500 amp./cm/sup 2/. Such a lamp could pump a Neodymium YAG or liquid laser.

  11. Fission fragment excited laser system

    DOEpatents

    McArthur, David A.; Tollefsrud, Philip B.

    1976-01-01

    A laser system and method for exciting lasing action in a molecular gas lasing medium which includes cooling the lasing medium to a temperature below about 150 K and injecting fission fragments through the lasing medium so as to preferentially excite low lying vibrational levels of the medium and to cause population inversions therein. The cooled gas lasing medium should have a mass areal density of about 5 .times. 10.sup.-.sup.3 grams/square centimeter, relaxation times of greater than 50 microseconds, and a broad range of excitable vibrational levels which are excitable by molecular collisions.

  12. Pattern Formation in Excitable Media

    NASA Astrophysics Data System (ADS)

    Reynolds, William Nash

    1992-01-01

    The phenomenon of excitability is observed in a wide variety of physical and biological systems. In this work, spatially extended excitable systems are examined from several different perspectives. First, a pedagogical introduction is used to motivate the derivation of the dynamics of one dimensional excitable pulses. In the second part, coupled map techniques for numerical simulation of excitable media and other interfacial systems are described. Examples are given for both excitable media and crystal growth. The third chapter addresses the phenomenon of spiral formation in excitable media. Exact rotating solutions are found for a class of models of excitable media. The solutions consist of two regions: an outer region, consisting of the spiral proper, which exhibits a singularity at its tip, and the core region, obtained by rescaling space in the vicinity of the tip. The tip singularity is resolved in the core region, leading to a consistent solution in all of space. The stability of both the spiral and the core is investigated, with the result that the spiral is found to be stable, and the core unstable. Finally, the stability of excitable waves of the chemical cAMP traveling over aggregating colonies of the slime mold Dictyostelium discoideum is examined by coupling the excitable dynamics of the cAMP signalling system to a simple model of chemotaxis, with result that cellular motion is found to destabilize the waves, causing the initially uniform field of cells to break up into streams.

  13. High-resolution rovibrational study of the Coriolis-coupled v12 and v15 modes of [1.1.1]propellane

    SciTech Connect

    Kirkpatrick, Robynne W; Masiello, Tony; Jariyasopit, Narumol; Nibler, Joseph W; Maki, Arthur G; Blake, Thomas A; Weber, Alfons

    2009-01-02

    Infrared spectra of the small strained cage molecule [1.1.1]propellane have been obtained at high resolution (0.0015 cm-1) and the J and K, l rovibrational structure has been resolved for the first time. We recently used combination-differences to obtain ground state parameters for propellane; over 4,100 differences from five fundamental and four combination bands were used in this process. The combination-difference approach eliminated errors due to localized perturbations in the upper state levels of the transitions and gave well-determined ground state parameters. In the current work, these ground state parameters were used in a determination of the upper state parameters for the v12(e') perpendicular and v15(a2") parallel bands. Over 4000 infrared transitions were fitted for each band, with J, K values ranging up to 71, 51 and 92, 90 respectively. While the transition frequencies for both bands can be fit nicely using separate analyses for each band, the strong intensity perturbations observed in the weaker v12 band indicated that Coriolis coupling between the two modes was significant and should be included. Due to correlations with other parameters, the Coriolis coupling parameter ζy15,12a for the v15 and v12 interaction is poorly determined by a transition frequency fit alone. However, by combining the frequency fit with a fit of experimental intensities, a value of -0.42 was obtained, quite close to that predicted from the ab initio calculation (-0.44). This intensity fit also yielded a (∂μz/∂Q15)/(∂μx/∂Q12a) dipole derivative ratio of 36.5, in reasonable agreement with a value of 29.2 predicted by Gaussian ab initio density functional calculations using a cc-pVTZ basis. This ratio is unusually high due to large charge movement as the novel central Caxial-Caxial bond is displaced along the symmetry axis of

  14. Synchrotron-Based Highest Resolution Fourier Transform Infrared Spectroscopy of Naphthalene (C10H_8): Rovibrational Analysis of the ν46 Band

    NASA Astrophysics Data System (ADS)

    Albert, S.; Albert, K. K.; Quack, M.; Lerch, Ph.

    2010-06-01

    One of the great challenges of astronomical infrared spectroscopy is the identification of the Unidentified Infrared Bands (UIBs) found in several interstellar objects. Polycyclic Aromatic Hydrocarbons (PAHs) have been proposed to be the carrier of the UIBs. For that reason we have started to investigate the rotationally resolved FTIR spectrum of the bicyclic naphthalene as a simple prototypical spectrum for a PAH infrared spectrum. These investigations at very high resolution, Δν<0.0008 cm-1, are only possible thanks to a new FTIR setup. We have interfaced an eleven chamber interferometer, the ETH-SLS Bruker prototype 2009, to the infrared port available at the Swiss synchrotron, the Swiss Light Source (SLS), located at the Paul-Scherrer-Institute. Due to the high brightness of the synchrotron radiation, which is effectively 5 to 10 times brighter than conventional thermal sources in the spectral region between 500 and 900 cm-1 (17-30 THz), and the high resolution of the new interferometer (unapodized resolution of 0.00053 cm-1, 18 MHz), it was possible to analyze the newly rotationally resolved infrared spectrum of naphthalene (C10H_8) previously recorded only at modest resolution in the IR and at high resolution in the UV. Here, we present a rovibrational analysis of the strongest band, consisting of c-type transitions of naphthalene in this region, the out-of-plane mode ν46. We can simulate this band at different resolutions based on our analysis. Due to the unique band shape of a c-type band we propose a simple check for the UIBs to determine whether planar PAHs can be the carriers of these bands. A.G.G.M. Tielens, Annu. Rev. Astron. Astrophys. 2008, 46, 289. S. Albert, K.K. Albert, Ph. Lerch, M. Quack, in Proceedings of the 17th Symposium on Atomic, Cluster and Surface Physics (SASP 2010), Obergurgl, Austria, 24th to 29th January 2010 (Eds. I. Milewski, A. Kendl, P. Scheier), Innsbruck University Press, Innsbruck, 2010, ISBN 978-3-902719-52-2, pages 134

  15. The Excitable Membrane

    PubMed Central

    Offner, Franklin F.

    1972-01-01

    The model of the excitable membrane assumes common channels for Na+ and K+; the two ion species interact within the pores through their electrostatic forces. The electric field varies across the membrane and with time, as a result of ionic redistribution. Ionic flow is primarily controlled by energy barriers at the two interfaces and by Ca++ adsorption at the external interface. When the membrane is polarized, the high electric field at the external interface acting on the membrane fixed charge keeps the effective channel diameter small, so that only dihydrated ions can cross the interface. The higher energy required to partially dehydrate Na+ accounts for its lower permeability when polarized. Depolarized, the channel entrance can expand, permitting quadrihydrated ions to pass; the large initial Na+ flow is the result of the large concentration ratio across the interface. The effect at the internal interface is symmetric; Na+ crosses with greater difficulty when the membrane is depolarized. Na+ inactivation occurs when the ion distribution within the membrane has assumed its new steady-state value. Calculations based on parameters consistent with physicochemical data agree generally with a wide range of experiments. The model does not obey the two fundamental Hodgkin-Huxley (HH) postulates (independence principle, ion flow proportional to thermodynamic potential). In several instances the model predicts experimental results which are not predicted by the HH equations. ImagesFIGURE 12 PMID:4655662

  16. Free electrons and ionic liquids: study of excited states by means of electron-energy loss spectroscopy and the density functional theory multireference configuration interaction method.

    PubMed

    Regeta, Khrystyna; Bannwarth, Christoph; Grimme, Stefan; Allan, Michael

    2015-06-28

    The technique of low energy (0-30 eV) electron impact spectroscopy, originally developed for gas phase molecules, is applied to room temperature ionic liquids (IL). Electron energy loss (EEL) spectra recorded near threshold, by collecting 0-2 eV electrons, are largely continuous, assigned to excitation of a quasi-continuum of high overtones and combination vibrations of low-frequency modes. EEL spectra recorded by collecting 10 eV electrons show predominantly discrete vibrational and electronic bands. The vibrational energy-loss spectra correspond well to IR spectra except for a broadening (∼0.04 eV) caused by the liquid surroundings, and enhanced overtone activity indicating a contribution from resonant excitation mechanism. The spectra of four representative ILs were recorded in the energy range of electronic excitations and compared to density functional theory multireference configuration interaction (DFT/MRCI) calculations, with good agreement. The spectra up to about 8 eV are dominated by π-π* transitions of the aromatic cations. The lowest bands were identified as triplet states. The spectral region 2-8 eV was empty in the case of a cation without π orbitals. The EEL spectrum of a saturated solution of methylene green in an IL band showed the methylene green EEL band at 2 eV, indicating that ILs may be used as a host to study nonvolatile compounds by this technique in the future. PMID:26018044

  17. Topological excitations in magnetic materials

    NASA Astrophysics Data System (ADS)

    Bazeia, D.; Doria, M. M.; Rodrigues, E. I. B.

    2016-05-01

    In this work we propose a new route to describe topological excitations in magnetic systems through a single real scalar field. We show here that spherically symmetric structures in two spatial dimensions, which map helical excitations in magnetic materials, admit this formulation and can be used to model skyrmion-like structures in magnetic materials.

  18. Excited waves in shear layers

    NASA Technical Reports Server (NTRS)

    Bechert, D. W.

    1982-01-01

    The generation of instability waves in free shear layers is investigated. The model assumes an infinitesimally thin shear layer shed from a semi-infinite plate which is exposed to sound excitation. The acoustical shear layer excitation by a source further away from the plate edge in the downstream direction is very weak while upstream from the plate edge the excitation is relatively efficient. A special solution is given for the source at the plate edge. The theory is then extended to two streams on both sides of the shear layer having different velocities and densities. Furthermore, the excitation of a shear layer in a channel is calculated. A reference quantity is found for the magnitude of the excited instability waves. For a comparison with measurements, numerical computations of the velocity field outside the shear layer were carried out.

  19. [Biophysics of nerve excitation].

    PubMed

    Kol'e, O R; Maksimov, G V

    2010-01-01

    The studies testifying to the presence of the interrelation between the physiological functions of the organism and physical and chemical processes in nerves are discussed. Changes in some physical and chemical parameters observed both upon elicited rhythmic exaltation of nerves and during the spontaneous rhythmic activity of neurons are analyzed. Upon rhythmic exaltation, a complex of physical and chemical processes is triggered, and reversible structural and metabolic rearrangements at the subcellular and molecular levels occur that do not take place during the generation of a single action potential. Thus, only in conditions of rhythmic exaltation of a nerve, it is possible to reveal those processes that provide exaltation of nerves in the organism. The future possibilities of the investigations combining the biophysical and physiological approaches are substantiated. Characteristic changes in physicochemical parameters are observed in nerves during the generation of a series of action potentials of different frequency and duration ("frequency dependence") under normal physiological conditions, as well as in extreme situations and in nerve pathology. The structural and metabolic rearrangements are directly related to the mode of rhythmic exaltation and proceed both in the course of rhythmic exaltation and after its termination. Participation and the basic components of the nervous fulcrum (an axon, Shwan cell, myelin, subcellular organelles) in the realization of rhythmic exaltation is shown. In the coordination of all processes involved in rhythmic exaltation, the main role is played by the systems of redistribution and transport of intercellular and endocellular calcium. The idea is put forward that myelin of nerve fibers is not only an isolator, but also an "intercellular depot" of calcium and participates in the redistribution of different ions. Thus, the rhythmic excitation is of great importance in the realization of some physiological functions, the

  20. FLUORESCENCE EXCITATION MODELS OF AMMONIA AND AMIDOGEN RADICAL (NH{sub 2}) IN COMETS: APPLICATION TO COMET C/2004 Q2 (MACHHOLZ)

    SciTech Connect

    Kawakita, Hideyo; Mumma, Michael J.

    2011-02-01

    Ammonia is a major reservoir of nitrogen atoms in cometary materials. However, detections of ammonia in comets are rare, with several achieved at radio wavelengths. A few more detections were obtained through near-infrared observations (around the 3 {mu}m wavelength region), but moderate relative velocity shifts are required to separate emission lines of cometary ammonia from telluric absorption lines in the 3 {mu}m wavelength region. On the other hand, the amidogen radical (NH{sub 2}-a photodissociation product of ammonia in the coma) also shows rovibrational emission lines in the 3 {mu}m wavelength region. Thus, gas production rates for ammonia can be determined from the rovibrational emission lines of ammonia (directly) and amidogen radical (indirectly) simultaneously in the near-infrared. In this article, we present new fluorescence excitation models for cometary ammonia and amidogen radical in the near-infrared, and we apply these models to the near-infrared high-dispersion spectra of comet C/2004 Q2 (Machholz) to determine the mixing ratio of ammonia to water in the comet. Based on direct detection of NH{sub 3} lines, the mixing ratio of NH{sub 3}/H{sub 2}O is 0.46% {+-} 0.03% in C/2004 Q2 (Machholz), in agreement with other results. The mixing ratio of ammonia determined from the NH{sub 2} observations (0.31%-0.79%) is consistent but has relatively larger error, owing to uncertainty in the photodissociation rates of ammonia. At the present level of accuracy, we confirm that NH{sub 3} could be the sole parent of NH{sub 2} in this comet.

  1. Multiphonon excitations in 62Zn

    NASA Astrophysics Data System (ADS)

    Albers, M.; Mücher, D.; Bernards, C.; Blazhev, A.; Fransen, C.; Heinze, S.; Jolie, J.; Lisetskiy, A.; Petkov, P.; Radeck, D.; Zell, K. O.

    2010-12-01

    We studied excited states in 62Zn up to an excitation energy of 5.5 MeV via the 61Ni( 3He, 2n γ) reaction at the Cologne Tandem accelerator with the high-efficiency HORUS cube spectrometer. We identified several multi-phonon excitations, especially two fragments of the one-phonon mixed-symmetry state 21,MS+ based on effective M1 and E2 transition strengths. The quantities were obtained from γγ angular correlation and Doppler-shift measurements. Shell-model calculations performed for 62Zn give clear support for the fragmentation of the one-phonon mixed-symmetry 21,MS+ state. The assumption of 62Zn being a vibrator-like nucleus is supported by calculations of excitation energies and E2 and M1 transition strengths within the U(5) limit of the neutron-proton Interacting Boson Model.

  2. [Ambient modulation of neuronal excitability].

    PubMed

    Chen, Yi-Zhang

    2016-08-25

    Although the modulation of synaptic activity plays an important role in the modulation of neuronal excitability, the significance of the ambient modulation (AM) of neuronal excitability should be emphasized. The AM refers to the alterations of membrane potential of neuron resulted from distinct neural activities, such as the tonic inhibition and excitation through activation of extra-synaptic receptors, the paracrine actions of nearby neural and non-neural cells, endocrinal actions of blood borne hormones and other active chemical substances. The AM of neuronal excitability may have important bearings on distinct brain functions, such as the regulation and switching of cortical states, the appearance of chaotic and vague feelings, which are usually the characteristic features in many mental and neural disorders. PMID:27546499

  3. Exciting Polaritons with Quantum Light

    NASA Astrophysics Data System (ADS)

    López Carreño, J. C.; Sánchez Muñoz, C.; Sanvitto, D.; del Valle, E.; Laussy, F. P.

    2015-11-01

    We discuss the excitation of polaritons—strongly coupled states of light and matter—by quantum light, instead of the usual laser or thermal excitation. As one illustration of the new horizons thus opened, we introduce "Mollow spectroscopy"—a theoretical concept for a spectroscopic technique that consists of scanning the output of resonance fluorescence onto an optical target—from which weak nonlinearities can be read with high precision even in strongly dissipative environments.

  4. Collisional excitation of interstellar formaldehyde

    NASA Technical Reports Server (NTRS)

    Green, S.; Garrison, B. J.; Lester, W. A., Jr.; Miller, W. H.

    1978-01-01

    Previous calculations for rates of excitation of ortho-H2CO by collisions with He have been extended to higher rotational levels and kinetic temperatures to 80 K. Rates for para-H2CO have also been computed. Pressure-broadening widths for several spectral lines have been obtained from these calculations and are found to agree with recent data within the experimental uncertainty of 10%. Excitation of formaldehyde by collisions with H2 molecules is also discussed.

  5. Atomic, Molecular, and Optical Physics: Optical Excitation Function of H(1s-2p) Produced by electron Impact from Threshold to 1.8 keV

    NASA Technical Reports Server (NTRS)

    James, G. K.; Slevin, J. A.; Shemansky, D. E.; McConkey, J. W.; Bray, I.; Dziczek, D.; Kanik, I.; Ajello, J. M.

    1997-01-01

    The optical excitation function of prompt Lyman-Alpha radiation, produced by electron impact on atomic hydrogen, has been measured over the extended energy range from threshold to 1.8 keV. Measurements were obtained in a crossed-beams experiment using both magnetically confined and electrostatically focused electrons in collision with atomic hydrogen produced by an intense discharge source. A vacuum-ultraviolet mono- chromator system was used to measure the emitted Lyman-Alpha radiation. The absolute H(1s-2p) electron impact excitation cross section was obtained from the experimental optical excitation function by normalizing to the accepted optical oscillator strength, with corrections for polarization and cascade. Statistical and known systematic uncertainties in our data range from +/- 4% near threshold to +/- 2% at 1.8 keV. Multistate coupling affecting the shape of the excitation function up to 1 keV impact energy is apparent in both the present experimental data and present theoretical results obtained with convergent close- coupling (CCC) theory. This shape function effect leads to an uncertainty in absolute cross sections at the 10% level in the analysis of the experimental data. The derived optimized absolute cross sections are within 7% of the CCC calculations over the 14 eV-1.8 keV range. The present CCC calculations converge on the Bethe- Fano profile for H(1s-2p) excitation at high energy. For this reason agreement with the CCC values to within 3% is achieved in a nonoptimal normalization of the experimental data to the Bethe-Fano profile. The fundamental H(1s-2p) electron impact cross section is thereby determined to an unprecedented accuracy over the 14 eV - 1.8 keV energy range.

  6. Redox Control of Cardiac Excitability

    PubMed Central

    Aggarwal, Nitin T.

    2013-01-01

    Abstract Reactive oxygen species (ROS) have been associated with various human diseases, and considerable attention has been paid to investigate their physiological effects. Various ROS are synthesized in the mitochondria and accumulate in the cytoplasm if the cellular antioxidant defense mechanism fails. The critical balance of this ROS synthesis and antioxidant defense systems is termed the redox system of the cell. Various cardiovascular diseases have also been affected by redox to different degrees. ROS have been indicated as both detrimental and protective, via different cellular pathways, for cardiac myocyte functions, electrophysiology, and pharmacology. Mostly, the ROS functions depend on the type and amount of ROS synthesized. While the literature clearly indicates ROS effects on cardiac contractility, their effects on cardiac excitability are relatively under appreciated. Cardiac excitability depends on the functions of various cardiac sarcolemal or mitochondrial ion channels carrying various depolarizing or repolarizing currents that also maintain cellular ionic homeostasis. ROS alter the functions of these ion channels to various degrees to determine excitability by affecting the cellular resting potential and the morphology of the cardiac action potential. Thus, redox balance regulates cardiac excitability, and under pathological regulation, may alter action potential propagation to cause arrhythmia. Understanding how redox affects cellular excitability may lead to potential prophylaxis or treatment for various arrhythmias. This review will focus on the studies of redox and cardiac excitation. Antioxid. Redox Signal. 18, 432–468. PMID:22897788

  7. Fourier Transform IR Spectra and Rovibrational Investigation of Monoisotopic H3 116Sn35CI, H3 116Sn79Br and H3 116SnI in the ν6 Region

    NASA Astrophysics Data System (ADS)

    Betzel, M.; Bürger, H.; Rahner, A.

    1986-08-01

    Fourier transform infrared spectra in the υ6 region of the unstable monoisotopic species H3116Sn35Cl, H3116Sn79Br and H3116SnI have been recorded with a solution of 0.04 cm-1 (0.12 cm-1 for H3SnI). Rotational J and K structure of the υ6 fundamental has been resolved for H3SnCl and H3SnBr, while Q branches were measured for H3SnI. The hot bands (υ3 + υ6) - υ3 and 2υ6±2 - υ6±1 have been identified. A rovibrational analysis has been performed, and the following band centers (for given A0 values) have been determined: H3116Sn35Cl 488.786(2), H3116Sn79Br 473.493(2) and H3116SnI 453.680(9) cm-1.

  8. Spectroscopic probes of vibrationally excited molecules at chemically significant energies. Progress report, August 15, 1991--August 14, 1992

    SciTech Connect

    Rizzo, T.R.

    1992-03-01

    These experiments apply multiple-laser spectroscopic techniques to investigate the bond energies, potential surface topologies, and dissociation dynamics of highly vibrationally excited molecules. Infrared-optical double resonance pumping of light atom stretch vibrations in H{sub 2}O{sub 2} and HN{sub 3} prepares reactant molecules in single rovibrational states above the unimolecular dissociation threshold on the ground potential surface, and laser induced fluorescence detection of the OH or NH fragments monitors the partitioning of energy into individual product quantum states. Product energy partitioning data from H{sub 2}O{sub 2} dissociation provide a stringent test of statistical theories as well as potential energy surface calculations. Ongoing work on HN{sub 3} seeks to determine the height of the barrier to dissociation on the singlet potential energy surface. Our most recently developed spectroscopic scheme allows the measurement of high vibrational overtone spectra of jet-cooled molecules. This approach uses CO{sub 2} laser infrared multiphoton dissociation followed by laser induced fluorescence product detection to measure weak vibrational overtone transitions in low pressure environments. Application of this scheme to record the {Delta}V{sub OH}=4 and {Delta}V{sub OH}=5 transitions of CH{sub 3}OH cooled in a supersonic free-jet demonstrates both its feasibility and its utility for simplifying high vibrational overtone spectra.

  9. Acetylcholine enhances excitability by lowering the threshold of spike generation in olfactory receptor cells.

    PubMed

    Ohkuma, Mahito; Kawai, Fusao; Miyachi, Ei-ichi

    2013-11-01

    Olfactory perception is influenced by behavioral states, presumably via efferent regulation. Using the whole cell version of patch-clamp recording technique, we discovered that acetylcholine, which is released from efferent fibers in the olfactory mucosa, can directly affect the signal encoding in newt olfactory receptor cells (ORCs). Under current-clamp conditions, application of carbachol, an acetylcholine receptor agonist, increased the spike frequency of ORCs and lowered their spike threshold. When a 3-pA current to induce near-threshold depolarization was injected into ORCs, 0.0 spikes/s were generated in control solution and 0.5 spikes/s in the presence of carbachol. By strong stimuli of injection of a 13-pA current into ORCs, 9.1 and 11.0 spikes/s were generated in control and carbachol solutions, respectively. A similar result was observed by bath application of 50 μM acetylcholine. Under voltage-clamp conditions, carbachol increased the peak amplitude of a voltage-gated sodium current by 32% and T-type calcium current by 39%. Atropine, the specific muscarinic receptor antagonist, blocked the enhancement by carbachol of the voltage-gated sodium current and T-type calcium current, suggesting that carbachol increases those currents via the muscarinic receptor rather than via the nicotinic receptor. In contrast, carbachol did not significantly change the amplitude of the L-type calcium current or the delayed rectifier potassium current in the ORCs. Because T-type calcium current is known to lower the threshold in ORCs, we suggest that acetylcholine enhance excitability by lowering the threshold of spike generation in ORCs via the muscarinic receptor. PMID:23926039

  10. Indirect excitation of ultrafast demagnetization

    DOE PAGESBeta

    Vodungbo, Boris; Tudu, Bahrati; Perron, Jonathan; Delaunay, Renaud; Müller, Leonard; Berntsen, Magnus H.; Grübel, Gerhard; Malinowski, Grégory; Weier, Christian; Gautier, Julien; et al

    2016-01-06

    Does the excitation of ultrafast magnetization require direct interaction between the photons of the optical pump pulse and the magnetic layer? Here, we demonstrate unambiguously that this is not the case. For this we have studied the magnetization dynamics of a ferromagnetic cobalt/palladium multilayer capped by an IR-opaque aluminum layer. Upon excitation with an intense femtosecond-short IR laser pulse, the film exhibits the classical ultrafast demagnetization phenomenon although only a negligible number of IR photons penetrate the aluminum layer. In comparison with an uncapped cobalt/palladium reference film, the initial demagnetization of the capped film occurs with a delayed onset andmore » at a slower rate. Both observations are qualitatively in line with energy transport from the aluminum layer into the underlying magnetic film by the excited, hot electrons of the aluminum film. As a result, our data thus confirm recent theoretical predictions.« less

  11. Indirect excitation of ultrafast demagnetization

    PubMed Central

    Vodungbo, Boris; Tudu, Bahrati; Perron, Jonathan; Delaunay, Renaud; Müller, Leonard; Berntsen, Magnus H.; Grübel, Gerhard; Malinowski, Grégory; Weier, Christian; Gautier, Julien; Lambert, Guillaume; Zeitoun, Philippe; Gutt, Christian; Jal, Emmanuelle; Reid, Alexander H.; Granitzka, Patrick W.; Jaouen, Nicolas; Dakovski, Georgi L.; Moeller, Stefan; Minitti, Michael P.; Mitra, Ankush; Carron, Sebastian; Pfau, Bastian; von Korff Schmising, Clemens; Schneider, Michael; Eisebitt, Stefan; Lüning, Jan

    2016-01-01

    Does the excitation of ultrafast magnetization require direct interaction between the photons of the optical pump pulse and the magnetic layer? Here, we demonstrate unambiguously that this is not the case. For this we have studied the magnetization dynamics of a ferromagnetic cobalt/palladium multilayer capped by an IR-opaque aluminum layer. Upon excitation with an intense femtosecond-short IR laser pulse, the film exhibits the classical ultrafast demagnetization phenomenon although only a negligible number of IR photons penetrate the aluminum layer. In comparison with an uncapped cobalt/palladium reference film, the initial demagnetization of the capped film occurs with a delayed onset and at a slower rate. Both observations are qualitatively in line with energy transport from the aluminum layer into the underlying magnetic film by the excited, hot electrons of the aluminum film. Our data thus confirm recent theoretical predictions. PMID:26733106

  12. Indirect excitation of ultrafast demagnetization.

    PubMed

    Vodungbo, Boris; Tudu, Bharati; Tudu, Bahrati; Perron, Jonathan; Delaunay, Renaud; Müller, Leonard; Berntsen, Magnus H; Grübel, Gerhard; Malinowski, Grégory; Weier, Christian; Gautier, Julien; Lambert, Guillaume; Zeitoun, Philippe; Gutt, Christian; Jal, Emmanuelle; Reid, Alexander H; Granitzka, Patrick W; Jaouen, Nicolas; Dakovski, Georgi L; Moeller, Stefan; Minitti, Michael P; Mitra, Ankush; Carron, Sebastian; Pfau, Bastian; von Korff Schmising, Clemens; Schneider, Michael; Eisebitt, Stefan; Lüning, Jan

    2016-01-01

    Does the excitation of ultrafast magnetization require direct interaction between the photons of the optical pump pulse and the magnetic layer? Here, we demonstrate unambiguously that this is not the case. For this we have studied the magnetization dynamics of a ferromagnetic cobalt/palladium multilayer capped by an IR-opaque aluminum layer. Upon excitation with an intense femtosecond-short IR laser pulse, the film exhibits the classical ultrafast demagnetization phenomenon although only a negligible number of IR photons penetrate the aluminum layer. In comparison with an uncapped cobalt/palladium reference film, the initial demagnetization of the capped film occurs with a delayed onset and at a slower rate. Both observations are qualitatively in line with energy transport from the aluminum layer into the underlying magnetic film by the excited, hot electrons of the aluminum film. Our data thus confirm recent theoretical predictions. PMID:26733106

  13. Excitation optimization for damage detection

    SciTech Connect

    Bement, Matthew T; Bewley, Thomas R

    2009-01-01

    A technique is developed to answer the important question: 'Given limited system response measurements and ever-present physical limits on the level of excitation, what excitation should be provided to a system to make damage most detectable?' Specifically, a method is presented for optimizing excitations that maximize the sensitivity of output measurements to perturbations in damage-related parameters estimated with an extended Kalman filter. This optimization is carried out in a computationally efficient manner using adjoint-based optimization and causes the innovations term in the extended Kalman filter to be larger in the presence of estimation errors, which leads to a better estimate of the damage-related parameters in question. The technique is demonstrated numerically on a nonlinear 2 DOF system, where a significant improvement in the damage-related parameter estimation is observed.

  14. Accurate Cross Sections for Excitation of Resonance Transitions in Atomic Oxygen

    NASA Technical Reports Server (NTRS)

    Tayal, S. S.

    2004-01-01

    Electron collision excitation cross sections for the resonance 2p(sup)4 (sup 3)P-2p(sup 3)3s (sup 3)S(sup 0), 2p(sup 4) (sup 3)P-2p(sup 3)3d (sup 3)D(sup 0), 2p4 (sup 3)P-2p(sup 3)3s (sup 3)D(sup 0), 2p(sup 4) (sup 3)P-2p(sup 3)3s (sup 3)P(sup 0) and 2p(sup 4) (sup 3)P-2s2p(sup 5) (sup 3)P(sup 0) transitions have been calculated by using the R matrix with a pseudostates approach for incident electron energies from near threshold to 100 eV. The excitation of these transition sgives rise to strong atomic oxygen emission features at 1304, 1027, 989, 878, and 792 Angstrom in the spectra of several planetary atmospheres. We included 22 spectroscopic bound and autoionizing states and 30 pseudostates in the close-coupling expansion. The target wave functions are chosen to properly account for the important correlation and relaxation effects. The effect of coupling to the continuum is included through the use of pseudostates. The contribution of the ionization continuum is significant for resonance transitions. Measured absolute direct excitation cross sections of 0 I are reported by experimental groups from the Jet Propulsion Laboratory and Johns Hopkins University. Good agreement is noted for the 2p(sup)4 (sup 3)P-2p(sup 3)3s (sup 3)S(sup 0) transition (lambda 1304 Ang) with measured cross sections from both groups that agree well with each other. There is disagreement between experiments for other transitions. Our results support the measured cross sections from the Johns Hopkins University for the 2p(sup 4) (sup 3)P-2p(sup 3)3d (sup 3)D(sup 0) and 2p4 (sup 3)P-2p(sup 3)3s (sup 3)D(sup 0) transitions, while for the 2p4 (sup 3)P-2p(sup 3)3s (sup 3)D(sup 0) transition the agreement is switched to the measured cross sections from the Jet Propulsion Laboratory.

  15. Calculation of molecular excitation rates

    NASA Technical Reports Server (NTRS)

    Flynn, George

    1993-01-01

    State-to-state collisional excitation rates for interstellar molecules observed by radio astronomers continue to be required to interpret observed line intensities in terms of local temperatures and densities. A problem of particular interest is collisional excitation of water which is important for modeling the observed interstellar masers. In earlier work supported by a different NASA Grant, excitation of water in collisions with He atoms was studied; after many years of successively more refined calculations that problem now seems to be well understood, and discrepancies with earlier experimental data for related (pressure broadening) phenomena are believed to reflect experimental errors. Because of interstellar abundances, excitation by H2, the dominant interstellar species, is much more important than excitation by He, although it has been argued that rates for excitation by these are similar. Under the current grant theoretical study of this problem has begun which is greatly complicated by the additional degrees of freedom which must be included both in determining the interaction potential and also in the molecular scattering calculation. We have now computed the interaction forces for nearly a thousand molecular geometries and are close to having an acceptable global fit to these points which is necessary for the molecular dynamics calculations. Also, extensive modifications have been made to the molecular scattering code, MOLSCAT. These included coding the rotational basis sets and coupling matrix elements required for collisions of an asymmetric top with a linear rotor. A new method for numerical solution of the coupled equations has been incorporated. Because of the long-ranged nature of the water-hydrogen interaction it is necessary to integrate the equations to rather large intermolecular separations, and the integration methods previously available in MOLSCAT are not ideal for such cases. However, the method used by Alexander in his HIBRIDON code is

  16. Autoresonant Excitation of Antiproton Plasmas

    SciTech Connect

    Andresen, G. B.; Bowe, P. D.; Hangst, J. S.; Ashkezari, M. D.; Hayden, M. E.; Baquero-Ruiz, M.; Chapman, S.; Fajans, J.; Povilus, A.; So, C.; Bertsche, W.; Butler, E.; Charlton, M.; Humphries, A. J.; Madsen, N.; Werf, D. P. van der; Carpenter, P. T.; Hurt, J. L.; Robicheaux, F.; Cesar, C. L.

    2011-01-14

    We demonstrate controllable excitation of the center-of-mass longitudinal motion of a thermal antiproton plasma using a swept-frequency autoresonant drive. When the plasma is cold, dense, and highly collective in nature, we observe that the entire system behaves as a single-particle nonlinear oscillator, as predicted by a recent theory. In contrast, only a fraction of the antiprotons in a warm plasma can be similarly excited. Antihydrogen was produced and trapped by using this technique to drive antiprotons into a positron plasma, thereby initiating atomic recombination.

  17. Autoresonant excitation of antiproton plasmas.

    PubMed

    Andresen, G B; Ashkezari, M D; Baquero-Ruiz, M; Bertsche, W; Bowe, P D; Butler, E; Carpenter, P T; Cesar, C L; Chapman, S; Charlton, M; Fajans, J; Friesen, T; Fujiwara, M C; Gill, D R; Hangst, J S; Hardy, W N; Hayden, M E; Humphries, A J; Hurt, J L; Hydomako, R; Jonsell, S; Madsen, N; Menary, S; Nolan, P; Olchanski, K; Olin, A; Povilus, A; Pusa, P; Robicheaux, F; Sarid, E; Silveira, D M; So, C; Storey, J W; Thompson, R I; van der Werf, D P; Wurtele, J S; Yamazaki, Y

    2011-01-14

    We demonstrate controllable excitation of the center-of-mass longitudinal motion of a thermal antiproton plasma using a swept-frequency autoresonant drive. When the plasma is cold, dense, and highly collective in nature, we observe that the entire system behaves as a single-particle nonlinear oscillator, as predicted by a recent theory. In contrast, only a fraction of the antiprotons in a warm plasma can be similarly excited. Antihydrogen was produced and trapped by using this technique to drive antiprotons into a positron plasma, thereby initiating atomic recombination. PMID:21405235

  18. 46 CFR 111.12-3 - Excitation.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... (incorporated by reference; see 46 CFR 110.10-1), except that those for mobile offshore drilling units must meet... 46 CFR 110.10-1). In particular, no static exciter may be used for excitation of an emergency... REQUIREMENTS Generator Construction and Circuits § 111.12-3 Excitation. In general, excitation must...

  19. 46 CFR 111.12-3 - Excitation.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... (incorporated by reference; see 46 CFR 110.10-1), except that those for mobile offshore drilling units must meet... 46 CFR 110.10-1). In particular, no static exciter may be used for excitation of an emergency... REQUIREMENTS Generator Construction and Circuits § 111.12-3 Excitation. In general, excitation must...

  20. 46 CFR 111.12-3 - Excitation.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... (incorporated by reference; see 46 CFR 110.10-1), except that those for mobile offshore drilling units must meet... 46 CFR 110.10-1). In particular, no static exciter may be used for excitation of an emergency... REQUIREMENTS Generator Construction and Circuits § 111.12-3 Excitation. In general, excitation must...

  1. 46 CFR 111.12-3 - Excitation.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... (incorporated by reference; see 46 CFR 110.10-1), except that those for mobile offshore drilling units must meet... 46 CFR 110.10-1). In particular, no static exciter may be used for excitation of an emergency... REQUIREMENTS Generator Construction and Circuits § 111.12-3 Excitation. In general, excitation must...

  2. 46 CFR 111.12-3 - Excitation.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... (incorporated by reference; see 46 CFR 110.10-1), except that those for mobile offshore drilling units must meet... 46 CFR 110.10-1). In particular, no static exciter may be used for excitation of an emergency... REQUIREMENTS Generator Construction and Circuits § 111.12-3 Excitation. In general, excitation must...

  3. Solving the Excitation and Chemical Abundances in Shocks: The Case of HH 1

    NASA Astrophysics Data System (ADS)

    Giannini, T.; Antoniucci, S.; Nisini, B.; Bacciotti, F.; Podio, L.

    2015-11-01

    We present deep spectroscopic (3600-24700 Å ) X-shooter observations of the bright Herbig-Haro object HH 1, one of the best laboratories to study the chemical and physical modifications caused by protostellar shocks on the natal cloud. We observe atomic fine structure lines, H i and He i recombination lines and H2 ro-vibrational lines (more than 500 detections in total). Line emission was analyzed by means of Non-local Thermal Equilibiurm codes to derive the electron temperature and density, and for the first time we are able to accurately probe different physical regimes behind a dissociative shock. We find a temperature stratification in the range 4000 K \\div 80,000 K, and a significant correlation between temperature and ionization energy. Two density regimes are identified for the ionized gas, a more tenuous, spatially broad component (density ˜103 cm-3), and a more compact component (density ≥slant 105 cm-3) likely associated with the hottest gas. A further neutral component is also evidenced, having a temperature ≲10,000 K and a density >104 cm-3. The gas fractional ionization was estimated by solving the ionization equilibrium equations of atoms detected in different ionization stages. We find that neutral and fully ionized regions co-exist inside the shock. Also, indications in favor of at least partially dissociative shock as the main mechanism for molecular excitation are derived. Chemical abundances are estimated for the majority of the detected species. On average, abundances of non-refractory/refractory elements are lower than solar of about 0.15/0.5 dex. This indicates the presence of dust inside the medium, with a depletion factor of iron of ˜40%. Based on observations collected at the European Southern Observatory, (92.C-0058).

  4. A radiative transfer model to treat infrared molecular excitation in cometary atmospheres

    NASA Astrophysics Data System (ADS)

    Debout, V.; Bockelée-Morvan, D.; Zakharov, V.

    2016-02-01

    The exospheres of small Solar System bodies are now observed with high spatial resolution from space missions. Interpreting infrared spectra of cometary gases obtained with the VIRTIS experiment onboard the Rosetta cometary mission requires detailed modeling of infrared fluorescence emission in optically thick conditions. Efficient computing methods are required since numerous ro-vibrational lines excited by the Sun need to be considered. We propose a new model working in a 3-D environment to compute numerically the local incoming radiation. It uses a new algorithm using pre-defined directions of ray propagation and ray grids to reduce the CPU cost in time with respect to Monte Carlo methods and to treat correctly the sunlight direction. The model is applied to the ν3 bands of CO2 and H2O at 4.3 μ m and 2.7 μ m respectively, and to the CO ∨ (1 → 0) band at 4.7 μ m. The results are compared to the ones obtained by a 1-D algorithm which uses the Escape Probability (EP) method, and by a 3-D "Coupled Escape Probability" (CEP) model, for different levels of optical thickness. Our results suggest that the total band flux may vary strongly with azimuth for optically thick cases whereas the azimuth average total band flux computed is close to the one obtained with EP. Our model globally predicts less intensity reduction from opacity than the CEP model of Gersch and A'Hearn (Gersch, A.M., A'Hearn, M.F. [2014]. Astrophys. J. 787, 36-56). An application of the model to the observation of CO2, CO and H2O bands in 67/P atmosphere with VIRTIS is presented to predict the evolution of band optical thickness along the mission.

  5. Near-Threshold Photodetachment Cross Section of (SF6)(n)(-) Cluster Anions: The Ion Core Structure.

    PubMed

    Luzon, Itamar; Nagler, Maoz; Chandrasekaran, Vijayanand; Heber, Oded; Strasser, Daniel

    2016-01-21

    Photodetachment cross sections as a function of photon energy are measured for cold (SF6)n(-) cluster anions stored in an electrostatic ion beam trap. Absolute photodetachment cross sections near the adiabatic limit are reported. The strong dependence of the SF6(-) absolute photodetachment cross section on the anion equilibrium bond length leads to the conclusion that the excess charge is localized on a SF6(-) ion core that is only subtly perturbed by the neighboring cluster units. PMID:26667587

  6. Near-threshold electron injection in the laser-plasma wakefield accelerator leading to femtosecond bunches

    NASA Astrophysics Data System (ADS)

    Islam, M. R.; Brunetti, E.; Shanks, R. P.; Ersfeld, B.; Issac, R. C.; Cipiccia, S.; Anania, M. P.; Welsh, G. H.; Wiggins, S. M.; Noble, A.; Cairns, R. A.; Raj, G.; Jaroszynski, D. A.

    2015-09-01

    The laser-plasma wakefield accelerator is a compact source of high brightness, ultra-short duration electron bunches. Self-injection occurs when electrons from the background plasma gain sufficient momentum at the back of the bubble-shaped accelerating structure to experience sustained acceleration. The shortest duration and highest brightness electron bunches result from self-injection close to the threshold for injection. Here we show that in this case injection is due to the localized charge density build-up in the sheath crossing region at the rear of the bubble, which has the effect of increasing the accelerating potential to above a critical value. Bunch duration is determined by the dwell time above this critical value, which explains why single or multiple ultra-short electron bunches with little dark current are formed in the first bubble. We confirm experimentally, using coherent optical transition radiation measurements, that single or multiple bunches with femtosecond duration and peak currents of several kiloAmpere, and femtosecond intervals between bunches, emerge from the accelerator.

  7. Situational awareness: the trainability of the near-threshold information acquisition dimension.

    PubMed

    Secrist, G E; Hartman, B O

    1993-10-01

    Ten subjects participated in training to identify abstract visual stimuli under three successively more difficult protocols where the stimuli (targets) were small, and target-on time was 67 ms (2,100 trials) or 33 ms (2,100 trials). Joysticks and push buttons were used for responses. The protocols were target detection, recognition, and identification. Backward masking was used to control visual access time. The experimental design was repeated measurements, each subject as his own control. Subjects exceeded 95% correct responses early under the 67 ms target-on time condition. For the 33 ms condition, most subjects achieved between 70 and 95% correct responses at the end of the training. Differences between protocol challenges at 33 ms were significant (at or beyond p < 0.01). The outcome of this study is consistent with our concept of situational awareness described in our overview paper. PMID:8240191

  8. K{sup 0} and {lambda} production in Ni+Ni collisions near threshold

    SciTech Connect

    Merschmeyer, M.; Herrmann, N.; Benabderrahmane, M. L.; Cordier, E.; Mangiarotti, A.; Pelte, D.; Xiao, Z. G.; Lopez, X.; Andronic, A.; Hartmann, O. N.; Hildenbrand, K. D.; Koczon, P.; Leifels, Y.; Reisdorf, W.; Schuettauf, A.; Bastid, N.; Crochet, P.; Barret, V.; Dupieux, P.

    2007-08-15

    New results concerning the production of neutral strange particles, K{sup 0} and {lambda} in Ni+Ni collisions at 1.93A GeV, measured with the FOPI detector at GSI Darmstadt, are presented. Rapidity density distributions and Boltzmann slope parameter distributions are measured in nearly the full phase space of the reaction. The observables are compared to existing K{sup +} and proton data. While the K{sup 0} data agree with previously reported K{sup +} measurements, the {lambda} distributions show a different behavior relative to that of protons. The strangeness balance and the production yield per participating nucleon as a function of the centrality of the reaction are discussed, for the first time at GSI Schwerionen Synchrotron (SIS) energies.

  9. Striking behavior of photoneutron cross sections for {sup 90}Zr near threshold

    SciTech Connect

    Utsunomiya, H.; Akimune, H.; Yamagata, T.; Kondo, T.; Iwamoto, C.; Itoh, O.; Kamata, M.; Io, M.; Kususe, K.; Teramoto, T.; Goriely, S.; Harada, H.; Kitatani, F.; Goko, S.; Toyokawa, H.; Yamada, K.; Lui, Y.-W.

    2011-10-28

    Photoneutron cross sections for {sup 90}Zr near neutron threshold were examined with a photon difference technique using laser Compton scattering {gamma}-ray beams. The cross section decreasing in the vicinity of neutron threshold exhibited a steep rise within 150 keV above the threshold. We draw attention to a possible relation of this striking behavior to the 3P valence neutron resonance known in neutron capture in the mass region A{approx_equal}90.

  10. Precision Measurements of Neutral Pion Electroproduction Near Threshold: A Test of Chiral QCD Dynamics

    SciTech Connect

    Lindgren, Richard A.; Chirapatpimol, Khem; Smith, Lee Cole

    2013-08-01

    Preliminary results are presented from an experiment to measure {pi}{sup 0} electroproduction at and above threshold using the p(e;e' p){pi}{sup 0} reaction. The data were taken at a beam energy of 1192 MeV using a two-spectrometer setup in Hall A at Jefferson Lab. For the first time in {pi}{sup 0} threshold electroproduction, complete coverage of the {phi}{sub {pi}}* and {theta}{sub {pi}}* angles in the center-of-mass (C.M.) was obtained for the invariant mass region up to {Delta}W=18 MeV above the {pi}{sup 0} threshold. At the same time our invariant momentum transfer squared covers the range Q{sup 2} = 0.05-0.15 (GeV/c){sup 2} with twelve bins in Q{sup 2}. The improved kinematic coverage in C.M., W and Q{sup 2} will better constrain theoretical interpretations of the data using phenomenological models and QCD-inspired models such as Heavy Baryon Chiral Perturbation Theory.

  11. Effects of relativistic dynamics in pp {r_arrow} pp{pi}{sup 0} near threshold

    SciTech Connect

    J. Adam, Jr.; Alfred Stadler; M.T. Pena; Franz Gross

    1997-02-01

    The cross-section for threshold {pi}{sup 0} production in proton-proton collisions is evaluated in the framework of the covariant spectator description. The negative energy intermediate states are included non-perturbatively and seen to yield a considerably smaller contribution, when compared to perturbative treatments. A family of OBE-models with different off-shell scalar coupling is considered.

  12. Near threshold ⁷Li(p,n) ⁷Be reaction as neutron source for BNCT.

    PubMed

    Minsky, D M; Kreiner, A J

    2015-12-01

    (7)Li(p,n)(7)Be is an endothermic reaction and working near its threshold (1.88 MeV) has the advantage of neutron spectra with maximum energies of about 100 keV, considerably lower than at higher beam energies, or than using other neutron-producing reactions or as for the uranium fission spectrum, relevant for BNCT based on nuclear reactors. With this primary energy it is much easier to obtain the energies needed for treating deep seated tumors by BNCT (about 10 keV). This work studies bombarding energies up to 2.05 MeV, different beam incidence angles and the effect of the undesirable gamma production via the (7)Li(p,γp') (7)Li reaction. PMID:26235187

  13. Jost function description of near threshold resonances for coupled-channel scattering

    NASA Astrophysics Data System (ADS)

    Simbotin, I.; Côté, R.

    2015-11-01

    We study the effect of resonances near the threshold of low energy (ε) reactive scattering processes, and find an anomalous behavior of the s-wave cross sections. For reaction and inelastic processes, the cross section exhibits the energy dependence σ ∼ε - 3 / 2 instead of the standard Wigner's law threshold behavior σ ∼ε - 1 / 2 . Wigner's law is still valid as ε → 0 , but in a narrow range of energies. We illustrate these effects with two reactive systems, a low-reactive system (H2 + Cl) and a more reactive one (H2 + F). We provide analytical expressions, and explain this anomalous behavior using the properties of the Jost functions. We also discuss the implication of the reaction rate coefficients behaving as K ∼ 1 / T at low temperatures, instead of the expected constant rate of the Wigner regime in ultracold physics and chemistry.

  14. Resonant and Near-Threshold Photoionization Cross Sections of Fe{sup 14+}

    SciTech Connect

    Simon, M. C.; Crespo Lopez-Urrutia, J. R.; Beilmann, C.; Schwarz, M.; Epp, S. W.; Schmitt, B. L.; Baumann, T. M.; Bernitt, S.; Ginzel, R.; Keitel, C. H.; Klawitter, R.; Kubicek, K.; Maeckel, V.; Mokler, P. H.; Ullrich, J.; Harman, Z.; Behar, E.; Follath, R.; Reichardt, G.; Schwarzkopf, O.

    2010-10-29

    Photoionization (PI) of Fe{sup 14+} in the range from 450 to 1100 eV was measured at the BESSY II storage ring using an electron beam ion trap achieving high target-ion area densities of 10{sup 10} cm{sup -2}. Photoabsorption by this ion is observed in astrophysical spectra and plasmas, but until now cross sections and resonance energies could only be provided by calculations. We reach a resolving power E/{Delta}E of at least 6500, outstanding in the present energy range, which enables benchmarking and improving the most advanced theories for PI of ions in high charge states.

  15. Beam asymmetries in near-threshold {omega} photoproduction off the proton

    SciTech Connect

    Klein, Frank; Bantes, B.; Dutz, H.; Elsner, D.; Ewald, R.; Hoeffgen, S.; Kammer, S.; Kleber, V.; Klein, Friedrich; Konrad, M.; Menze, D.; Morales, C.; Ostrick, M.; Schmieden, H.; Suele, A.; Walther, D.; Anisovich, A. V.; Bayadilov, D.; Nikonov, V. A.; Novinski, D.

    2008-12-01

    The photoproduction of {omega} mesons off protons has been studied at the Bonn ELSA accelerator from threshold to E{sub {gamma}}=1700 MeV. Linearly polarized beams were produced via coherent bremsstrahlung. Large photon asymmetries in excess of 50% were obtained. For the first time the pion asymmetries associated with the {omega}{yields}{pi}{sup 0}{gamma} decay were measured and found close to zero. The asymmetries indicate s-channel resonance formation on top of t-channel exchange processes.

  16. Phenomenological analysis of near-threshold periodic modulations of the proton timelike form factor

    NASA Astrophysics Data System (ADS)

    Bianconi, A.; Tomasi-Gustafsson, E.

    2016-03-01

    We have recently highlighted the presence of a periodically oscillating 10% modulation in the BABAR Collaboration data on the proton timelike form factors, expressing the deviations from the pointlike behavior of the proton-antiproton electromagnetic current in the reaction e++e-→p ¯+p . Here we deepen our previous data analysis and confirm that in the case of several standard parametrizations it is possible to write the form factor in the form F0+Fosc , where F0 is a parametrization expressing the long-range trend of the form factor (for q2 ranging from the p ¯p threshold to 36 GeV2), and Fosc is a function of the form exp(-B p )cos(C p ) , where p is the relative momentum of the final p ¯p pair. Error bars allow for a clean identification of the main features of this modulation for q2<10 GeV2 . Assuming this oscillatory modulation to be an effect of final-state interactions between the forming proton and the antiproton, we propose a phenomenological model based on a double-layer imaginary optical potential. This potential is flux absorbing when the distance between the proton and antiproton centers of mass is ≳1.7 - 1.8 fm and flux generating when it is ≲1.7 - 1.8 fm. The main features of the oscillations may be reproduced with some freedom in the potential parameters, but the transition between the two layers must be sudden (0-0.2 fm) to get the correct oscillation period. The flux-absorbing part of the p ¯p interaction is well known in the phenomenology of small-energy antiproton interactions and is due to the annihilation of p ¯p pairs into multimeson states. We interpret the flux-creating part of the potential as due to the creation of a 1 /q -ranged state when the virtual photon decays into a set of current quarks and antiquarks. This short-lived compact state may be expressed as a sum of several hadronic states including the ones with large mass Qn≫q , that may exist for a time t ˜1 /(Qn-q ) . The decay of these large-mass states leads to an intermediate-stage regeneration of the p ¯p channel.

  17. Polarisation response of delay dependent absorption modulation in strong field dressed helium atoms probed near threshold

    NASA Astrophysics Data System (ADS)

    Simpson, E. R.; Sanchez-Gonzalez, A.; Austin, D. R.; Diveki, Z.; Hutchinson, S. E. E.; Siegel, T.; Ruberti, M.; Averbukh, V.; Miseikis, L.; Strüber, C. S.; Chipperfield, L.; Marangos, J. P.

    2016-08-01

    We present the first measurement of the vectorial response of strongly dressed helium atoms probed by an attosecond pulse train (APT) polarised either parallel or perpendicular to the dressing field polarisation. The transient absorption is probed as a function of delay between the APT and the linearly polarised 800 nm field of peak intensity 1.3× {10}14 {{W}} {{cm}}-2. The APT spans the photon energy range 16–42 eV, covering the first ionisation energy of helium (24.59 eV). With parallel polarised dressing and probing fields, we observe modulations with periods of one half and one quarter of the dressing field period. When the polarisation of the dressing field is altered from parallel to perpendicular with respect to the APT polarisation we observe a large suppression in the modulation depth of the above ionisation threshold absorption. In addition to this we present the intensity dependence of the harmonic modulation depth as a function of delay between the dressing and probe fields, with dressing field peak intensities ranging from 2 × 1012 to 2 × 1014 {{W}} {{cm}}-2. We compare our experimental results with a full-dimensional solution of the single-atom time-dependent (TD) Schrödinger equation obtained using the recently developed abinitio TD B-spline ADC method and find good qualitative agreement for the above threshold harmonics.

  18. Attenuation of {Lambda}(1520) Hyperons in near-threshold pA reactions

    SciTech Connect

    Paryev, E. Ya.

    2010-12-15

    In the framework of the nuclear spectral function approach for incoherent primary proton-nucleon and secondary pion-nucleon production processes we study the inclusive {Lambda}(1520)-hyperon production in the interaction of 2.83-GeV protons with nuclei. In particular, the A and momentum dependences of the absolute and relative {Lambda}(1520)-hyperon yields are investigated within the different scenarios for their in-medium width. Our model calculations show that the pion-nucleon production channel contributes distinctly to the 'low-momentum' {Lambda}(1520) creation both in light and heavy nuclei in the chosen kinematics and, hence, has to be taken into consideration on close examination of the dependences of the {Lambda}(1520)-hyperon yields on the target mass number with the aim to get information on their width in the medium. They also demonstrate that both the A dependence of the relative {Lambda}(1520)-hyperon production cross section and momentum dependence of the absolute {Lambda}(1520)-hyperon yield at incident energy of interest are appreciably sensitive to the {Lambda}(1520) in-medium width, which means that these observables may be an important tool to determine the above width.

  19. Controlled Neutralization of Anions in Cryogenic Matrices by Near-Threshold Photodetachment

    NASA Astrophysics Data System (ADS)

    Ludwig, Ryan M.; Moore, David T.

    2014-06-01

    Using matrix isolation FTIR, we have observed the formation of anionic copper carbonyl complexes [Cu(CO)n]- (n=1-3) following co-deposition of Cu- and counter-cations (Ar+ or Kr+) into argon matrices doped with CO. The infrared bands have been previously assigned in argon matrix studies employing laser ablation, however they were quite weak compared to the bands for the corresponding neutral species. In the current study, when the deposition is carried out in fully darkened conditions at 10 K with high CO concentrations (1-2%), only the bands for the anionic complexes are observed initially via FTIR. However, upon mild irradiation with broadband visible light, the anionic bands are rapidly depleted, with concomitant appearance of bands corresponding to neutral copper carbonyl complexes. This photo-triggered neutralization is attributed to photodetachment of electrons from the anions, which then "flow" through the solid argon matrix to recombine in the matrix with non-adjacent trapping sites. This mechanism is supported by the appearance of a new band near 1515 wn, assigned to the (CO)2- species in argon. The wavelength dependence of the photodetachment will be discussed in detail, although preliminary indications are that the thresholds for the copper carbonyls, which are normally in the infrared, are shifted into the visible region of the spectrum in argon matrices. This likely occurs because the conduction band of solid argon is known to lie about 1 eV above the vacuum level, and thus the electron must have at least this much energy in order to escape into the matrix and find a trapping site. Funding support from NSF CAREER Award CHE-0955637 is gratefully acknowledged Ryan M. Ludwig and David T. Moore, J. Chem. Phys. 139, 244202 (2013) Zhou, M.; Andrews, L., J. Chem. Phys. 111, 4548 (1999). Thompson, W.E.; Jacox, M.E.; J. Chem. Phys. 91, 735 (1991). Stanzel, J. et al.; Collect. Czech. Chem. Comm. 72, 1 (2007). Harbich, W. et al.; Phys. Rev. B. 76, 104306 (2007).

  20. Near threshold response of a wave shifted Cerenkov radiator to heavy ions

    NASA Technical Reports Server (NTRS)

    Ahlen, S. P.; Cartwright, B. G.; Tarle, G.

    1976-01-01

    The response of Pilot 425 to heavy ions with energies less than 600 MeV/amu beta approximately 0.8 is examined both theoretically and experimentally. Measurements are presented from an experiment which employed a Ne-20 beam at many energies below 575 MeV/amu. The signal is assumed to come from three sources: (1) Cerenkov light from the heavy ion, (2) Cerenkov light from secondary electrons, and (3) scintillation of the radiator. It is found that the effective index of refraction is 1.518 and that scintillation is present at a level of approximately 2.7 percent of the Cerenkov signal for beta = 1 for Ne-20. The first of these values differs from values previously quoted in the literature.

  1. Ds mesons with DK and D*K scattering near threshold

    NASA Astrophysics Data System (ADS)

    Lang, C. B.; Leskovec, Luka; Mohler, Daniel; Prelovsek, Sasa; Woloshyn, R. M.

    2014-08-01

    Ds mesons are studied in three quantum channels (JP=0+, 1+ and 2+), where experiments have identified the very narrow Ds0*(2317), Ds1(2460) and narrow Ds1(2536), Ds2*(2573). We explore the effect of nearby DK and D*K thresholds on the subthreshold states using lattice QCD. Our simulation is done on two very different ensembles of gauge configurations (2 or 2+1 dynamical quarks, Pion mass of 266 or 156 MeV, lattice size 163×32 or 323×64). In addition to q¯q operators we also include meson-meson interpolators in the correlation functions. This clarifies the identification of the states above and below the scattering thresholds. The ensemble with mπ≃156 MeV renders the Ds1(2460) as a strong interaction bound state 44(10) MeV below D*K threshold, which is in agreement with the experiment. The Ds0*(2317) is found 37(17) MeV below DK threshold, close to the experiment value of 45 MeV. The narrow resonances Ds1(2536) and Ds2*(2573) are also found close to the experimental masses.

  2. Near-threshold H/D exchange in CD{sub 3}CHO photodissociation.

    SciTech Connect

    Heazlewood, B. R.; Maccarone, A. T.; Andrews, D. U.; Osborn, D. L.; Harding, L. B.; Klippenstein, S. J.; Jordan, M. J. T.; Kable, S. H.

    2011-06-01

    Measuring the isotopic abundance of hydrogen versus deuterium atoms is a key method for interrogating reaction pathways in chemistry. H/D 'scrambling' is the intramolecular rearrangement of labile isotopes of hydrogen atoms and when it occurs through unanticipated pathways can complicate the interpretation of such experiments. Here, we investigate H/D scrambling in acetaldehyde at the energetic threshold for breaking the formyl C-H bond and reveal an unexpected unimolecular mechanism. Laser photolysis experiments of CD{sub 3}CHO show that up to 17% of the products have undergone H/D exchange to give CD{sub 2}H + DCO. Transition-state theory calculations reveal that the dominant mechanism involves four sequential H- or D-shifts to form CD{sub 2}HCDO, which then undergoes conventional C-C bond cleavage. At the lowest energy the molecule undergoes an average of 20 H- or D-shifts before products are formed, evincing significant scrambling of H and D atoms. Analogous photochemically induced isomerizations and isotope scrambling are probably important in both atmospheric chemistry and combustion reactions.

  3. Near threshold (γ,π0) reactions for He4 and C12

    NASA Astrophysics Data System (ADS)

    Barnett, M. G.; Igarashi, R.; Pywell, R. E.; Bergstrom, J. C.

    2008-06-01

    The total cross section and angular distributions for the reaction 4He(γ,π0) from a cryogenic liquid helium target have been measured within 25 MeV of threshold using tagged photons and a large acceptance π0 spectrometer at the Saskatchewan Accelerator Laboratory. The reduced isovector amplitude p3(+) has been determined from the total cross-section measurement using a distorted-wave impulse approximation analysis. Refinements from earlier analytical methods, specifically an improved background event rejection scheme and a corrective tagged photon energy calibration analysis, have also yielded an improved estimate on the p3(+) amplitude for the 12C(γ,π0) reaction explored previously.

  4. Photoelectron angular distributions from polarized Ne{sup *} atoms near threshold

    SciTech Connect

    O'Keeffe, P.; Bolognesi, P.; Mihelic, A.; Moise, A.; Richter, R.; Cautero, G.; Stebel, L.; Sergo, R.; Pravica, L.; Ovcharenko, E.; Decleva, P.; Avaldi, L.

    2010-11-15

    Photoelectron distributions of the polarized 2p{sup 5}3d Rydberg states of neon have been studied with a newly built velocity map imaging analyzer. The atoms were polarized by absorption of synchrotron radiation and ionized by an infrared laser. The asymmetry parameters {beta}{sub 2} and {beta}{sub 4} characterizing two-photon resonant ionization have been extracted from the measured images and compared with the results of a quantum defect treatment. To achieve a good theoretical description of the data, it is necessary to take into account the dependence of the dipole transition matrix elements and phases of the partial waves on the angular momentum quantum numbers pertaining to various continuum channels.

  5. Antinucleon-nucleus interaction near threshold from the Paris N bar N potential

    NASA Astrophysics Data System (ADS)

    Friedman, E.; Gal, A.; Loiseau, B.; Wycech, S.

    2015-11-01

    A general algorithm for handling the energy dependence of hadron-nucleon amplitudes in the nuclear medium, consistently with their density dependence, has been recently applied to antikaons, eta mesons and pions interacting with nuclei. Here we apply this approach to antiprotons below threshold, analyzing experimental results for antiprotonic atoms across the periodic table. It is also applied to antiproton and antineutron interactions with nuclei up to 400 MeV/c, comparing with elastic scattering and annihilation cross sections. The underlying p bar N scattering amplitudes are derived from the Paris N bar N potential, including in-medium modifications. Emphasis is placed on the role of the P-wave amplitudes with respect to the repulsive S-wave amplitudes.

  6. Communicating the Excitement of Science

    ScienceCinema

    Michael Turner

    2010-01-08

    In this talk (which will include some exciting science) I will discuss some lessons I have learned about communicating science to scientists (in my own field and others), students, the public, the press, and policy makers in giving 500+ colloquia and seminars, 300+ public lectures and many informal presentations (including cocktail parties).

  7. Elementary Excitations in Quantum Liquids.

    ERIC Educational Resources Information Center

    Pines, David

    1981-01-01

    Discusses elementary excitations and their role in condensed matter physics, focusing on quantum plasma, helium liquids, and superconductors. Considers research primarily conducted in the 1950s and concludes with a brief survey of some closely related further developments. (Author/JN)

  8. Pseudorandom selective excitation in NMR

    NASA Astrophysics Data System (ADS)

    Walls, Jamie D.; Coomes, Alexandra

    2011-09-01

    In this work, average Hamiltonian theory is used to study selective excitation under a series of small flip-angle θ-pulses θ ≪ {π}/{3} applied either periodically [corresponding to the DANTE pulse sequence] or aperiodically to a spin-1/2 system. First, an average Hamiltonian description of the DANTE pulse sequence is developed that is valid for frequencies either at or very far from integer multiples of {1}/{τ}, where τ is the interpulse delay. For aperiodic excitation, a single resonance, νsel, can be selectively excited if the θ-pulse phases are modulated in concert with the interpulse delays. The conditions where average Hamiltonian theory can be accurately applied to describe the dynamics under aperiodic selective pulses, which are referred to as pseudorandom-DANTE or p-DANTE sequences, are similar to those found for the DANTE sequence. Signal averaging over different p-DANTE sequences improves the apparent selectivity at νsel by reducing the excitations at other frequencies. Experimental demonstrations of p-DANTE sequences and comparisons with the theory are presented.

  9. Perceptual Load Alters Visual Excitability

    ERIC Educational Resources Information Center

    Carmel, David; Thorne, Jeremy D.; Rees, Geraint; Lavie, Nilli

    2011-01-01

    Increasing perceptual load reduces the processing of visual stimuli outside the focus of attention, but the mechanism underlying these effects remains unclear. Here we tested an account attributing the effects of perceptual load to modulations of visual cortex excitability. In contrast to stimulus competition accounts, which propose that load…

  10. Launch Excitement with Water Rockets

    ERIC Educational Resources Information Center

    Sanchez, Juan Carlos; Penick, John

    2007-01-01

    Explosions and fires--these are what many students are waiting for in science classes. And when they do occur, students pay attention. While we can't entertain our students with continual mayhem, we can catch their attention and cater to their desires for excitement by saying, "Let's make rockets." In this activity, students make simple, reusable…

  11. Band Excitation Kelvin probe force microscopy utilizing photothermal excitation

    DOE PAGESBeta

    Collins, Liam; Jesse, Stephen; Wisinger, Nina Balke; Rodriguez, Brian; Kalinin, Sergei; Li, Qian

    2015-01-01

    A multifrequency open loop Kelvin probe force microscopy (KPFM) approach utilizing photothermal as opposed to electrical excitation is developed. Photothermal band excitation (PthBE)-KPFM is implemented here in a grid mode on a model test sample comprising a metal-insulator junction with local charge-patterned regions. Unlike the previously described open loop BE-KPFM, which relies on capacitive actuation of the cantilever, photothermal actuation is shown to be highly sensitive to the electrostatic force gradient even at biases close to the contact potential difference (CPD). PthBE-KPFM is further shown to provide a more localized measurement of true CPD in comparison to the gold standardmore » ambient KPFM approach, amplitude modulated KPFM. Finally, PthBE-KPFM data contain information relating to local dielectric properties and electronic dissipation between tip and sample unattainable using conventional single frequency KPFM approaches.« less

  12. Band excitation Kelvin probe force microscopy utilizing photothermal excitation

    NASA Astrophysics Data System (ADS)

    Collins, Liam; Jesse, Stephen; Balke, Nina; Rodriguez, Brian J.; Kalinin, Sergei; Li, Qian

    2015-03-01

    A multifrequency open loop Kelvin probe force microscopy (KPFM) approach utilizing photothermal as opposed to electrical excitation is developed. Photothermal band excitation (PthBE)-KPFM is implemented here in a grid mode on a model test sample comprising a metal-insulator junction with local charge-patterned regions. Unlike the previously described open loop BE-KPFM, which relies on capacitive actuation of the cantilever, photothermal actuation is shown to be highly sensitive to the electrostatic force gradient even at biases close to the contact potential difference (CPD). PthBE-KPFM is further shown to provide a more localized measurement of true CPD in comparison to the gold standard ambient KPFM approach, amplitude modulated KPFM. Finally, PthBE-KPFM data contain information relating to local dielectric properties and electronic dissipation between tip and sample unattainable using conventional single frequency KPFM approaches.

  13. Band excitation Kelvin probe force microscopy utilizing photothermal excitation

    SciTech Connect

    Collins, Liam E-mail: liq1@ORNL.gov; Rodriguez, Brian J.; Jesse, Stephen; Balke, Nina; Kalinin, Sergei; Li, Qian E-mail: liq1@ORNL.gov

    2015-03-09

    A multifrequency open loop Kelvin probe force microscopy (KPFM) approach utilizing photothermal as opposed to electrical excitation is developed. Photothermal band excitation (PthBE)-KPFM is implemented here in a grid mode on a model test sample comprising a metal-insulator junction with local charge-patterned regions. Unlike the previously described open loop BE-KPFM, which relies on capacitive actuation of the cantilever, photothermal actuation is shown to be highly sensitive to the electrostatic force gradient even at biases close to the contact potential difference (CPD). PthBE-KPFM is further shown to provide a more localized measurement of true CPD in comparison to the gold standard ambient KPFM approach, amplitude modulated KPFM. Finally, PthBE-KPFM data contain information relating to local dielectric properties and electronic dissipation between tip and sample unattainable using conventional single frequency KPFM approaches.

  14. Electron-impact excitation of multiply-charged ions using energy loss in merged beams: e + Si sup 3 + (3s sup 2 S sub 1/2 ) yields e + Si sup 3 + (3p sup 2 P sub 1/2, 3/2 )

    SciTech Connect

    Wahlin, E.K.; Thompson, J.S.; Dunn, G.H. Joint Inst. for Lab. Astrophysics, Boulder, CO ); Phaneuf, R.A.; Gregory, D.C. ); Smith, A.C.H. University Coll., London )

    1990-01-01

    For the first time absolute total cross sections for electron-impact excitation of a multiply-charged ion have been measured using an electron-energy-loss technique. Measurements were made near threshold for the process e + Si{sup 3+}(3s{sup 2}S{sub 1/2}) {yields} e + Si{sup 3+}(3p{sup 2}P{sub 1/2},{sub 3/2}) -- 8.88 eV. The 10{sup {minus}15} cm{sup 2} measured cross section agrees with results of 7-state close coupling calculations to better than the {plus minus}20% (90% CL) total uncertainty of the measurements. Convoluting the theoretical curve with a Gaussian energy distribution indicates an energy width of 0.15 {approx lt} {Delta}E {approx lt} 0.20 eV. 12 refs., 2 figs.

  15. Variable frequency microwave excited plasma

    SciTech Connect

    Gathi, Z.; Wei, J.; Garard, S.; Lauf, R.J.; Clausing, R.; McMillan, A.

    1995-12-31

    This paper reports on the use of an agile frequency source in generating plasma. A Traveling Wave Tube (TWT) provides approximately one octave bandwidth and variable power level up to 2 KW. By controlling the frequency, efficient coupling to the load (materials and/or plasma) can be maintained even as the load is changing in properties or position. Furthermore, the variable frequency power source allows the localization of the plasma discharge in precise areas of interest to specific processes. The excitation frequencies can be continuously swept to scan the plasma across an arbitrary-shaped target surface. Plasma generation and position control is reviewed and experimental results on variable frequency microwave excited plasma are presented.

  16. Multiphoton-Excited Serotonin Photochemistry

    PubMed Central

    Gostkowski, Michael L.; Allen, Richard; Plenert, Matthew L.; Okerberg, Eric; Gordon, Mary Jane; Shear, Jason B.

    2004-01-01

    We report photochemical and photophysical studies of a multiphoton-excited reaction of serotonin that previously has been shown to generate a photoproduct capable of emitting broadly in the visible spectral region. The current studies demonstrate that absorption of near-infrared light by an intermediate state prepared via three-photon absorption enhances the photoproduct formation yield, with the largest action cross sections (∼10−19 cm2) observed at the short-wavelength limit of the titanium:sapphire excitation source. The intermediate state is shown to persist for at least tens of nanoseconds and likely to be different from a previously reported oxygen-sensitive intermediate. In addition, the two-photon fluorescence action spectrum for the fluorescent photoproduct was determined and found to have a maximum at ∼780 nm (3.2 eV). A general mechanism for this photochemical process is proposed. PMID:15111435

  17. Receiver-exciter controller design

    NASA Astrophysics Data System (ADS)

    Jansma, P. A.

    1982-06-01

    A description of the general design of both the block 3 and block 4 receiver-exciter controllers for the Deep Space Network (DSN) Mark IV-A System is presented along with the design approach. The controllers are designed to enable the receiver-exciter subsystem (RCV) to be configured, calibrated, initialized and operated from a central location via high level instructions. The RECs are designed to be operated under the control of the DMC subsystem. The instructions are in the form of standard subsystem blocks (SSBs) received via the local area network (LAN). The centralized control provided by RECs and other DSCC controllers in Mark IV-A is intended to reduce DSN operations costs from the Mark III era.

  18. Receiver-exciter controller design

    NASA Technical Reports Server (NTRS)

    Jansma, P. A.

    1982-01-01

    A description of the general design of both the block 3 and block 4 receiver-exciter controllers for the Deep Space Network (DSN) Mark IV-A System is presented along with the design approach. The controllers are designed to enable the receiver-exciter subsystem (RCV) to be configured, calibrated, initialized and operated from a central location via high level instructions. The RECs are designed to be operated under the control of the DMC subsystem. The instructions are in the form of standard subsystem blocks (SSBs) received via the local area network (LAN). The centralized control provided by RECs and other DSCC controllers in Mark IV-A is intended to reduce DSN operations costs from the Mark III era.

  19. Spatiotemporal control of nanooptical excitations

    PubMed Central

    Aeschlimann, Martin; Bauer, Michael; Bayer, Daniela; Brixner, Tobias; Cunovic, Stefan; Dimler, Frank; Fischer, Alexander; Pfeiffer, Walter; Rohmer, Martin; Schneider, Christian; Steeb, Felix; Strüber, Christian; Voronine, Dmitri V.

    2010-01-01

    The most general investigation and exploitation of light-induced processes require simultaneous control over spatial and temporal properties of the electromagnetic field on a femtosecond time and nanometer length scale. Based on the combination of polarization pulse shaping and time-resolved two-photon photoemission electron microscopy, we demonstrate such control over nanoscale spatial and ultrafast temporal degrees of freedom of an electromagnetic excitation in the vicinity of a nanostructure. The time-resolved cross-correlation measurement of the local photoemission yield reveals the switching of the nanolocalized optical near-field distribution with a lateral resolution well below the diffraction limit and a temporal resolution on the femtosecond time scale. In addition, successful adaptive spatiotemporal control demonstrates the flexibility of the method. This flexible simultaneous control of temporal and spatial properties of nanophotonic excitations opens new possibilities to tailor and optimize the light–matter interaction in spectroscopic methods as well as in nanophotonic applications. PMID:20212153

  20. Collisional excitation of interstellar cyclopropenylidene

    NASA Technical Reports Server (NTRS)

    Green, Sheldon; Defrees, D. J.; Mclean, A. D.

    1987-01-01

    Theoretical rotational excitation rates were computed for C3H2 in collisions with He atoms at temperatures from 30 to 120 K. The intermolecular forces were obtained from accurate self-consistent field and perturbation theory calculations, and collision dynamics were treated within the infinite-order sudden approximation. The accuracy of the latter was examined by comparing with the more exact coupled states approximation.

  1. Excitation of heliumlike B IV

    NASA Astrophysics Data System (ADS)

    Kolk, K.-H.; Koenig, R.; Kunze, H.-J.

    1986-01-01

    Measurements are reported for line-intensity ratios emitted from heliumlike B IV ions in a plasma with electron density, N(e) = 1.5 x 10 to the 16th/cu cm and electron temperature, kT(e) = 175 eV. The plasma was produced in a theta-pinch discharge. The analysis supports theoretical excitation rates calculated in the distorted-wave approximation, which include the effect of resonances.

  2. Channelopathies of skeletal muscle excitability

    PubMed Central

    Cannon, Stephen C.

    2016-01-01

    Familial disorders of skeletal muscle excitability were initially described early in the last century and are now known to be caused by mutations of voltage-gated ion channels. The clinical manifestations are often striking, with an inability to relax after voluntary contraction (myotonia) or transient attacks of severe weakness (periodic paralysis). An essential feature of these disorders is fluctuation of symptoms that are strongly impacted by environmental triggers such as exercise, temperature, or serum K+ levels. These phenomena have intrigued physiologists for decades, and in the past 25 years the molecular lesions underlying these disorders have been identified and mechanistic studies are providing insights for therapeutic strategies of disease modification. These familial disorders of muscle fiber excitability are “channelopathies” caused by mutations of a chloride channel (ClC-1), sodium channel (NaV1.4), calcium channel (CaV1.1) and several potassium channels (Kir2.1, Kir2.6, Kir3.4). This review provides a synthesis of the mechanistic connections between functional defects of mutant ion channels, their impact on muscle excitability, how these changes cause clinical phenotypes, and approaches toward therapeutics. PMID:25880512

  3. Entanglement entropy of electronic excitations

    NASA Astrophysics Data System (ADS)

    Plasser, Felix

    2016-05-01

    A new perspective into correlation effects in electronically excited states is provided through quantum information theory. The entanglement between the electron and hole quasiparticles is examined, and it is shown that the related entanglement entropy can be computed from the eigenvalue spectrum of the well-known natural transition orbital (NTO) decomposition. Non-vanishing entanglement is obtained whenever more than one NTO pair is involved, i.e., in the case of a multiconfigurational or collective excitation. An important implication is that in the case of entanglement it is not possible to gain a complete description of the state character from the orbitals alone, but more specific analysis methods are required to decode the mutual information between the electron and hole. Moreover, the newly introduced number of entangled states is an important property by itself giving information about excitonic structure. The utility of the formalism is illustrated in the cases of the excited states of two interacting ethylene molecules, the conjugated polymer para-phenylene vinylene, and the naphthalene molecule.

  4. Synaptic Control of Motoneuronal Excitability

    PubMed Central

    Rekling, Jens C.; Funk, Gregory D.; Bayliss, Douglas A.; Dong, Xiao-Wei; Feldman, Jack L.

    2016-01-01

    Movement, the fundamental component of behavior and the principal extrinsic action of the brain, is produced when skeletal muscles contract and relax in response to patterns of action potentials generated by motoneurons. The processes that determine the firing behavior of motoneurons are therefore important in understanding the transformation of neural activity to motor behavior. Here, we review recent studies on the control of motoneuronal excitability, focusing on synaptic and cellular properties. We first present a background description of motoneurons: their development, anatomical organization, and membrane properties, both passive and active. We then describe the general anatomical organization of synaptic input to motoneurons, followed by a description of the major transmitter systems that affect motoneuronal excitability, including ligands, receptor distribution, pre- and postsynaptic actions, signal transduction, and functional role. Glutamate is the main excitatory, and GABA and glycine are the main inhibitory transmitters acting through ionotropic receptors. These amino acids signal the principal motor commands from peripheral, spinal, and supraspinal structures. Amines, such as serotonin and norepinephrine, and neuropeptides, as well as the glutamate and GABA acting at metabotropic receptors, modulate motoneuronal excitability through pre- and postsynaptic actions. Acting principally via second messenger systems, their actions converge on common effectors, e.g., leak K+ current, cationic inward current, hyperpolarization-activated inward current, Ca2+ channels, or presynaptic release processes. Together, these numerous inputs mediate and modify incoming motor commands, ultimately generating the coordinated firing patterns that underlie muscle contractions during motor behavior. PMID:10747207

  5. Entanglement entropy of electronic excitations.

    PubMed

    Plasser, Felix

    2016-05-21

    A new perspective into correlation effects in electronically excited states is provided through quantum information theory. The entanglement between the electron and hole quasiparticles is examined, and it is shown that the related entanglement entropy can be computed from the eigenvalue spectrum of the well-known natural transition orbital (NTO) decomposition. Non-vanishing entanglement is obtained whenever more than one NTO pair is involved, i.e., in the case of a multiconfigurational or collective excitation. An important implication is that in the case of entanglement it is not possible to gain a complete description of the state character from the orbitals alone, but more specific analysis methods are required to decode the mutual information between the electron and hole. Moreover, the newly introduced number of entangled states is an important property by itself giving information about excitonic structure. The utility of the formalism is illustrated in the cases of the excited states of two interacting ethylene molecules, the conjugated polymer para-phenylene vinylene, and the naphthalene molecule. PMID:27208936

  6. Convective Excitation of Internal Waves

    NASA Astrophysics Data System (ADS)

    Lecoanet, Daniel; Le Bars, Michael; Burns, Keaton; Vasil, Geoffrey; Quataert, Eliot; Brown, Benjamin; Oishi, Jeffrey

    2015-11-01

    We will present a joint experimental & computational study of internal wave generation by convection. First we describe an experiment using the peculiar property of water that its density maximum is at 4° C . A tank of water cooled from below and heated from above develops a cold, convective layer near 4° C at the bottom of the tank, adjacent to a hot stably stratified layer at the top of the tank. We simulate this setup in 2D using the open-source Dedalus code (dedalus-project.org). Our simulations show that waves are excited from within the convection zone, opposed to at the interface between the convective and stably stratified regions. Finally, we will present 3D simulations of internal wave excitation by convection in a fully compressible atmosphere with multiple density scaleheights. These simulations provide greater freedom in choosing the thermal equilibrium of the system, and are run at higher Rayleigh number. The simulated waves are then compared to analytic predictions of the bulk excitation model.

  7. Wedding ring shaped excitation coil

    DOEpatents

    MacLennan, Donald A.; Tsai, Peter

    2001-01-01

    A high frequency inductively coupled electrodeless lamp includes an excitation coil with an effective electrical length which is less than one half wavelength of a driving frequency applied thereto, preferably much less. The driving frequency may be greater than 100 MHz and is preferably as high as 915 MHz. Preferably, the excitation coil is configured as a non-helical, semi-cylindrical conductive surface having less than one turn, in the general shape of a wedding ring. At high frequencies, the current in the coil forms two loops which are spaced apart and parallel to each other. Configured appropriately, the coil approximates a Helmholtz configuration. The lamp preferably utilizes an bulb encased in a reflective ceramic cup with a pre-formed aperture defined therethrough. The ceramic cup may include structural features to aid in alignment and/or a flanged face to aid in thermal management. The lamp head is preferably an integrated lamp head comprising a metal matrix composite surrounding an insulating ceramic with the excitation integrally formed on the ceramic. A novel solid-state oscillator preferably provides RF power to the lamp. The oscillator is a single active element device capable of providing over 70 watts of power at over 70% efficiency.

  8. The electron excited ultraviolet spectrum of HD : cross sections and transition probabilities

    NASA Technical Reports Server (NTRS)

    Ajello, Joseph; Palle, Prahlad Vatti; Abgrall, Herve'; Roueff, Evelyne; Bhardwaj, Anil; Gustin, Jacques

    2005-01-01

    We have analyzed the high-resolution ultraviolet (UV) emission spectrum of molecular deuterium hydride (HD) excited by electron impact at 100 eV under optically thin, single-scattering experimental conditions. The high-resolution spectrum (FWHM=160 mA) spans the wavelength range from 900 to 1650 A and contains the two Rydberg series of HD: (sup 1)Sigma(sub u)(sup +)1s(sigma), np(si n=2, 3, 4) --> X(sup 1)Sigma(sub g)(sup +) and (sup 1)Pi(sub u)(sup +)1s(sigma), np(pi)(C,D,D',D'', n=2, 3, 4, 5) -->X(sup 1)Sigma(sub g)(sup +). A model spectrum of HD, based on newly calculated tra rovibrational coupling for the strongest band systems, B (sup 1)Sigma(sub u)(sup +)-X(sup 1)Sigma(sub g)(sup +),B'(sup 1)Sigma(sub g)(sup +)-X(sup 1)Sigma(sub g)(sup +),C(sup 1)Pi(sub u)-X(sup 1)Sigm sections for direct excitation at 100 eV of the B (sup 1)Sigma(sub u)(sup +), B' (sup 1)Sigma(sub u)(sup +), C(sup 1)Pi(sub u), and D(sup 1)Pi(sub u) states were derived from a model analysis of the state. The absolute cross section values for excitation to the B (sup 1)Sigma(sub u)(sup +), B' (sup 1)Sigma(sub u)(sup +), C(sup 1)Pi(sub u), and D(sup 1)Pi(sub u) states were found to be (2.57+/-0. and (0.17+/-0.04)x10(exp -17) sq cm, respectively. We have also determined the dissociative excitation cross sections at 100 eV for the emission of Ly(alpha) at 1216 A and Ly(Beta) at 1025 A lines, which are (7.98+/-1.12)x10(exp -18) and (0.40+/-0.10)x10(exp -18) sq cm, respectively. The summed excitation function of the closely spaced pair of lines, H Ly(alpha) and D Ly(Beta), resulting from excitation of HD, has been measured from the threshold to 800 eV and is analytically modeled with a semiempirical relation. The model cross sections are in good agreement with the corrected Ly(alpha) cross sections of Mohlmann et al. up to 2 keV. Based on measurements of H, D (2s) production cross section values by Mohlmann et al., the H, D (n=2) cross section is estimated to be 1.6 x 10(exp -17) sq cm at 100 eV.

  9. Monitoring the excitability of neocortical efferent neurons to direct activation by extracellular current pulses.

    PubMed

    Swadlow, H A

    1992-08-01

    1. Extracellular action potentials were recorded from antidromically activated efferent neurons in visual, somatosensory, and motor cortex of the awake rabbit using low-impedance metal microelectrodes. Efferent neurons were also activated by current pulses delivered near the soma [juxtasomal current pulses (JSCPs)] through the recording microelectrode. Action potentials generated by JSCPs were not directly observed (because of the stimulus artifact), but were inferred with the use of a collision paradigm. Efferent populations studied include callosal neurons [CC (n = 80)], ipsilateral corticocortical neurons [C-IC (n = 21)], corticothalamic neurons of layer 6 [CF-6 (n = 57)], and descending corticofugal neurons of layer 5 [CF-5, corticotectal neurons of the visual cortex (n = 48)]. 2. Most CC neurons (45/46) and all C-IC (8/8) and CF-6 neurons (39/39) were directly activated by JSCPs at near-threshold intensities. Some CF-5 neurons (9/38), however, showed evidence of indirect activation. All efferent classes had similar current thresholds (means 1.85-2.10 microA) to direct activation by JSCPs, and thresholds were inversely related to extracellular spike amplitude. For each neuron, the range of JSCP intensities that generated response probabilities of between 0.2 and 0.8 was measured, and this "range of uncertainty" was significantly greater in CF-5 neurons (mean 32.7% of threshold) than in CC (mean 19.0%) or CF-6 (mean 20.4%) neurons. 3. Several factors indicate that the threshold of efferent neurons to JSCPs is very sensitive to excitatory and inhibitory synaptic inputs. Iontophoretic applications of gamma-aminobutyric acid (GABA) increased the threshold to JSCPs, and glutamate reduced the threshold. Electrical stimulation of afferent pathways at intensities just below threshold for eliciting action potentials resulted in a dramatic decrease in JSCP threshold. This initial short-latency threshold decrease was specific to stimulation of particular afferent pathways

  10. Resource Paper: Molecular Excited State Relaxation Processes.

    ERIC Educational Resources Information Center

    Rhodes, William

    1979-01-01

    Develops the concept of oscillatory v dissipative limits as it applies to electronic excited state processes in molecular systems. Main emphasis is placed on the radiative and nonradiative dynamics of the excited state of a molecule prepared by interaction with light or some other excitation source. (BT)

  11. FTIR spectra of CH2F2 in the 1000-1300 cm-1 region: Rovibrational analysis and modeling of the Coriolis and anharmonic resonances in the ν3, ν5, ν7, ν9 and 2ν4 polyad

    NASA Astrophysics Data System (ADS)

    Stoppa, Paolo; Tasinato, Nicola; Baldacci, Agostino; Pietropolli Charmet, Andrea; Giorgianni, Santi; Tamassia, Filippo; Cané, Elisabetta; Villa, Mattia

    2016-05-01

    The FTIR spectra of CH2F2 have been investigated in a region of atmospheric interest (1000-1300 cm-1) where four fundamentals ν3, ν5, ν7 and ν9 occur. These vibrations perturb each other by different Coriolis interactions and the forbidden ν5 borrows intensity from the neighboring levels. Furthermore, the v4=2 state has been found to interact with the v3=1 and v9=1 states by anharmonic and c-type Coriolis resonances, respectively. The spectral analysis resulted in the assignment of about 7500 rovibrational transitions which have been simultaneously fitted, together with microwave data available in literature (Hirota E. J Mol Spectrosc 1978; 69: 409-420) [15] using the Watson's A-reduction Hamiltonian in the Ir representation and the relevant perturbation operators. The model employed includes eight types of resonances within the pentad ν3/ν5/ν7/ν9/2ν4. A set of spectroscopic constants for the four fundamentals as well as parameters for the v4=2 state and eighteen coupling terms have been determined. The simulations performed in different spectral regions well reproduce the experimental data.

  12. Communication: Rovibrationally selected absolute total cross sections for the reaction H2O+(X2B1; v1+v2+v3+ = 000; N+Ka+Kc+) + D2: Observation of the rotational enhancement effect

    NASA Astrophysics Data System (ADS)

    Xu, Yuntao; Xiong, Bo; Chang, Yih Chung; Ng, C. Y.

    2012-12-01

    By employing the newly established vacuum ultraviolet laser pulsed field ionization-photoion (PFI-PI) double quadrupole-double octopole ion guide apparatus, we have measured the rovibrationally selected absolute total cross sections of the ion-molecule reaction H2O+(X2B1; v1+v2+v3+ = 000; N+Ka+Kc+) + D2 → H2DO+ + D in the center-of-mass collision energy (Ecm) range of 0.05-10.00 eV. The pulsing scheme used for the generation of PFI-PIs has made possible the preparation of reactant H2O+(X2B1; v1+v2+v3+ = 000) ions in single N+Ka+Kc+ rotational levels with high kinetic energy resolutions. The absolute total cross sections observed in different N+Ka+Kc+ levels with rotational energies in the range of 0-200 cm-1 were found to exhibit a significant rotational enhancement on the reactivity for the titled reaction. In contrast, the measured cross sections reveal a decreasing trend with increasing Ecm, indicating that the rotational enhancement observed is not a total energy effect, but a dynamical effect. Furthermore, the rotational enhancement is found to be more pronounced as Ecm is decreased. This experiment provided evidence that the coupling of the core rotational angular momentum with the orbital angular momentum could play a role in chemical reactivity, particularly at low Ecm.

  13. Communication: Rovibrationally selected study of the N{sub 2}{sup +}(X; v{sup +}= 1, N{sup +}= 0-8) + Ar charge transfer reaction using the vacuum ultraviolet laser pulsed field ionization-photoion method

    SciTech Connect

    Chang, Yih Chung; Xu Hong; Xu Yuntao; Lu Zhou; Ng, C. Y.; Chiu, Yu-Hui; Levandier, Dale J.

    2011-05-28

    By employing an electric field pulsing scheme for vacuum ultraviolet laser pulsed field ionization-photoion (PFI-PI) measurements, we have been able to prepare a rovibrationally selected PFI-PI beam of N{sub 2}{sup +}(v{sup +}= 1, N{sup +}) with not only high intensity and high quantum state purity, but also high kinetic energy resolution, allowing absolute total cross sections [{sigma}(v{sup +}= 1, N{sup +})] for the N{sub 2}{sup +}(X; v{sup +}= 1, N{sup +}) + Ar, N{sup +}= 0-8 charge transfer reaction to be measured at center-of-mass collision energies (E{sub cm}) down to thermal energies. The {sigma}(v{sup +}= 1, N{sup +}= 0-8) values determined at E{sub cm}= 0.04-10.00 eV are in good agreement with the theoretical predictions based on the Landau-Zener-Stueckelberg formulism. Taking into account the experimental uncertainties, the {sigma}(v{sup +}= 1, N{sup +}), N{sup +}= 0-8, measured at E{sub cm}= 1.56 eV are found to be independent of N{sup +}.

  14. Communication: rovibrationally selected study of the N2+(X; v+=1, N+= 0-8) + Ar charge transfer reaction using the vacuum ultraviolet laser pulsed field ionization-photoion method.

    PubMed

    Chang, Yih Chung; Xu, Hong; Xu, Yuntao; Lu, Zhou; Chiu, Yu-Hui; Levandier, Dale J; Ng, C Y

    2011-05-28

    By employing an electric field pulsing scheme for vacuum ultraviolet laser pulsed field ionization-photoion (PFI-PI) measurements, we have been able to prepare a rovibrationally selected PFI-PI beam of N(2)(+)(v(+) = 1, N(+)) with not only high intensity and high quantum state purity, but also high kinetic energy resolution, allowing absolute total cross sections [σ(v(+) = 1, N(+))] for the N(2)(+)(X; v(+) = 1, N(+)) + Ar, N(+) = 0-8 charge transfer reaction to be measured at center-of-mass collision energies (E(cm)) down to thermal energies. The σ(v(+) = 1, N(+) = 0-8) values determined at E(cm) = 0.04-10.00 eV are in good agreement with the theoretical predictions based on the Landau-Zener-Stückelberg formulism. Taking into account the experimental uncertainties, the σ(v(+) = 1, N(+)), N(+) = 0-8, measured at E(cm) = 1.56 eV are found to be independent of N(+). PMID:21639416

  15. Speech synthesis by glottal excited linear prediction.

    PubMed

    Childers, D G; Hu, H T

    1994-10-01

    This paper describes a linear predictive (LP) speech synthesis procedure that resynthesizes speech using a 6th-order polynomial waveform to model the glottal excitation. The coefficients of the polynomial model form a vector that represents the glottal excitation waveform for one pitch period. A glottal excitation code book with 32 entries for voiced excitation is designed and trained using two sentences spoken by different speakers. The purpose for using this approach is to demonstrate that quantization of the glottal excitation waveform does not significantly degrade the quality of speech synthesized with a glottal excitation linear predictive (GELP) synthesizer. This implementation of the LP synthesizer is patterned after both a pitch-excited LP speech synthesizer and a code excited linear predictive (CELP) speech coder. In addition to the glottal excitation codebook, we use a stochastic codebook with 256 entries for unvoiced noise excitation. Analysis techniques are described for constructing both codebooks. The GELP synthesizer, which resynthesizes speech with high quality, provides the speech scientist a simple speech synthesis procedure that uses established analysis techniques, that is able to reproduce all speed sounds, and yet also has an excitation model waveform that is related to the derivative of the glottal flow and the integral of the residue. It is conjectured that the glottal excitation codebook approach could provide a mechanism for quantitatively comparing the differences in glottal excitation codebooks for male and female speakers and for speakers with vocal disorders and for speakers with different voice types such as breathy and vocal fry voices. Conceivably, one could also convert the voice of a speaker with one voice type, e.g., breathy, to the voice of a speaker with another voice type, e.g., vocal fry, by synthesizing speech using the vocal tract LP parameters for the speaker with the breathy voice excited by the glottal excitation

  16. Volumetric Light-Field Excitation

    PubMed Central

    Schedl, David C.; Bimber, Oliver

    2016-01-01

    We explain how to concentrate light simultaneously at multiple selected volumetric positions by means of a 4D illumination light field. First, to select target objects, a 4D imaging light field is captured. A light field mask is then computed automatically for this selection to avoid illumination of the remaining areas. With one-photon illumination, simultaneous generation of complex volumetric light patterns becomes possible. As a full light-field can be captured and projected simultaneously at the desired exposure and excitation times, short readout and lighting durations are supported. PMID:27363565

  17. Volumetric Light-Field Excitation.

    PubMed

    Schedl, David C; Bimber, Oliver

    2016-01-01

    We explain how to concentrate light simultaneously at multiple selected volumetric positions by means of a 4D illumination light field. First, to select target objects, a 4D imaging light field is captured. A light field mask is then computed automatically for this selection to avoid illumination of the remaining areas. With one-photon illumination, simultaneous generation of complex volumetric light patterns becomes possible. As a full light-field can be captured and projected simultaneously at the desired exposure and excitation times, short readout and lighting durations are supported. PMID:27363565

  18. Multiarmed Spirals in Excitable Media

    NASA Astrophysics Data System (ADS)

    Vasiev, Bakthier; Siegert, Florian; Weijer, Cornelis

    1997-03-01

    Numerical studies of the properties of multiarmed spirals show that they can form spontaneously in low excitability media. The maximum number of arms in a multiarmed spiral is proportional to the ratio of the single spiral period to the refractoriness of the medium. Multiarmed spirals are formed due to attraction of single spirals if these spirals rotate in the same direction and their tips are less than one wavelength apart, i.e., a spiral broken not far from its tip can evolve into a 2-armed spiral. We propose this mechanism to be responsible for the formation of multiarmed spirals in mounds of the slime mold Dictyostelium discoideum.

  19. Nuclear excitations at constant temperature

    SciTech Connect

    Voinov, A. V.; Oginni, B. M.; Grimes, S. M.; Brune, C. R.; Massey, T. N.; Schiller, A.; Guttormsen, M.; Larsen, A. C.; Siem, S.

    2009-03-15

    Neutron and proton evaporation spectra from the {sup 6}Li+{sup 55}Mn and d+{sup 59}Co reactions have been analyzed with the Hauser-Feshbach approach using different input models for nuclear level densities of {sup 60}Ni and {sup 60}Co nuclei. It has been found that models with a Fermi-gas like temperature dependence fail to reproduce particle spectra from both reactions simultaneously. We obtained the surprising result that the only way to describe our data is to assume the independence of the nuclear temperature on the excitation energy up to about the 20 MeV energy range.

  20. [Neurosteroids. Neuromodulators of cerebral excitability].

    PubMed

    Calixto González, E; Brailowsky, S

    1998-01-01

    Steroids which are produced by the brain are called neurosteroids, and they are able to modulate neurotransmissions: GABAergic; glutamatergic; glycinergic, and cholinergic (nicotine receptor). These effects are of short latency and duration, and do not implicate the cellular genome. The interaction of these neurosteroids with membrane receptors contribute to the regulation of neuronal excitability, and their study has allowed a better understanding of cognitive, hormonal, and epileptic phenomena as well as the development of new drugs with anxiolytic, antidepressive, anesthetic and anti-epileptic effects. PMID:9658699

  1. Peculiarities of collisional excitation transfer with excited screened energy levels of atoms

    SciTech Connect

    Gerasimov, V. A.; Gerasimov, V. V.; Pavlinskiy, A. V.

    2007-09-15

    We report an experimental discovery of deviations from the known regularities in collisional excitation transfer processes for metal atoms. The collisional excitation transfer with excited screened energy levels of thulium and dysprosium atoms is studied. The selecting role of the screening 6s shell in collisional excitation transfer is shown.

  2. Wavelet excited measurement of system transfer function.

    PubMed

    Olkkonen, H; Olkkonen, J T

    2007-02-01

    This article introduces a new method, which is referred to as the wavelet excitation method (WEM), for the measurement of the system transfer function. Instead of commonly used impulse or sine wave excitations, the method uses a sequential excitation by biorthogonal symmetric wavelets. The system transfer function is reconstructed from the output measurements. In the WEM the signals can be designed so that if N different excitation sequences are used and the excitation rate is f, the sampling rate of the analog-to-digital converter can be reduced to f/N. The WEM is especially advantageous in testing systems, where high quality impulse excitation cannot be applied. The WEM gave consistent results in transfer function measurements of various multistage amplifiers with the linear circuit analysis (SPICE) and the sine wave excitation methods. The WEM makes available new high speed sensor applications, where the sampling rate of the sensor may be considerably lower compared with the system bandwidth. PMID:17578145

  3. Neutrino-induced nuclear excitations

    NASA Astrophysics Data System (ADS)

    Belusevic, R.

    1995-04-01

    We present an improved, compared to that of Belusevic and Rein, theoretical value of the cross section for the neutrino-induced nuclear excitation of iron. This result is based on a measurement of the photoabsorption cross section on the same nucleus, which can be related to the transverse part of the neutrino cross section via the conserved vector current hypothesis. The longitudinal part is related to the pion absorption cross section through the partial conservation of the axial-vector current, and thus reflects the spontaneous breaking of chiral symmetry. A general formula for the excitation cross section is derived, which is valid for both low and high incident neutrino energies. When caused by a weak neutral current, this process may play an important role in core-collapse supernovae. It can also be detected using low-temperature techniques with the purpose of cosmological and weak-interaction studies. A new estimate of the cross sections for neutrino-induced nonscaling processes described by Belusevic and Rein is discussed in the context of two experiments using iron targets, but at very different beam energies.

  4. New Insights in 4f(12)5d(1) Excited States of Tm(2+) through Excited State Excitation Spectroscopy.

    PubMed

    de Jong, Mathijs; Biner, Daniel; Krämer, Karl W; Barandiarán, Zoila; Seijo, Luis; Meijerink, Andries

    2016-07-21

    Optical excitation of ions or molecules typically leads to an expansion of the equilibrium bond lengths in the excited electronic state. However, for 4f(n-1)5d(1) excited states in lanthanide ions both expansion and contraction relative to the 4f(n) ground state have been reported, depending on the crystal field and nature of the 5d state. To probe the equilibrium distance offset between different 4f(n-1)5d(1) excited states, we report excited state excitation (ESE) spectra for Tm(2+) doped in CsCaBr3 and CsCaCl3 using two-color excited state excitation spectroscopy. The ESE spectra reveal sharp lines at low energies, confirming a similar distance offset for 4f(n-1)5d(t2g)(1) states. At higher energies, broader bands are observed, which indicate the presence of excited states with a different offset. On the basis of ab initio embedded-cluster calculations, the broad bands are assigned to two-photon d-d absorption from the excited state. In this work, we demonstrate that ESE is a powerful spectroscopic tool, giving access to information which cannot be obtained through regular one-photon spectroscopy. PMID:27347766

  5. Multiphoton excitation of fluorescent DNA base analogs

    NASA Astrophysics Data System (ADS)

    Katilius, Evaldas; Woodbury, Neal W.

    2006-07-01

    Multiphoton excitation was used to investigate properties of the fluorescent DNA base analogs, 2-aminopurine (2AP) and 6-methylisoxanthopterin (6MI). 2-aminopurine, a fluorescent analog of adenine, was excited by three-photon absorption. Fluorescence correlation measurements were attempted to evaluate the feasibility of using three-photon excitation of 2AP for DNA-protein interaction studies. However, high excitation power and long integration times needed to acquire high signal-to-noise fluorescence correlation curves render three-photon excitation FCS of 2AP not very useful for studying DNA base dynamics. The fluorescence properties of 6-methylisoxanthopterin, a guanine analog, were investigated using two-photon excitation. The two-photon absorption cross-section of 6MI was estimated to be about 2.5×10-50 cm4s (2.5 GM units) at 700 nm. The two-photon excitation spectrum was measured in the spectral region from 700 to 780 nm; in this region the shape of the two-photon excitation spectrum is very similar to the shape of single-photon excitation spectrum in the near-UV spectral region. Two-photon excitation of 6MI is suitable for fluorescence correlation measurements. Such measurements can be used to study DNA base dynamics and DNA-protein interactions over a broad range of time scales.

  6. Excited Baryons in Holographic QCD

    SciTech Connect

    de Teramond, Guy F.; Brodsky, Stanley J.; /SLAC /Southern Denmark U., CP3-Origins

    2011-11-08

    The light-front holographic QCD approach is used to describe baryon spectroscopy and the systematics of nucleon transition form factors. Baryon spectroscopy and the excitation dynamics of nucleon resonances encoded in the nucleon transition form factors can provide fundamental insight into the strong-coupling dynamics of QCD. The transition from the hard-scattering perturbative domain to the non-perturbative region is sensitive to the detailed dynamics of confined quarks and gluons. Computations of such phenomena from first principles in QCD are clearly very challenging. The most successful theoretical approach thus far has been to quantize QCD on discrete lattices in Euclidean space-time; however, dynamical observables in Minkowski space-time, such as the time-like hadronic form factors are not amenable to Euclidean numerical lattice computations.

  7. Excitation of interstellar hydrogen chloride

    NASA Technical Reports Server (NTRS)

    Neufild, David A.; Green, Sheldon

    1994-01-01

    We have computed new rate coefficients for the collisional excitation of HCl by He, in the close-coupled formalism and using an interaction potential determined recently by Willey, Choong, & DeLucia. Results have been obtained for temperatures between 10 K and 300 K. With the use of the infinite order sudden approximation, we have derived approximate expressions of general applicability which may be used to estimate how the rate constant for a transition (J to J prime) is apportioned among the various hyperfine states F prime of the final state J prime. Using these new rate coefficients, we have obtained predictions for the HCl rotational line strengths expected from a dense clump of interstellar gas, as a function of the HCl fractional abundance. Over a wide range of HCl abundances, we have found that the line luminosities are proportional to abundance(exp 2/3), a general result which can be explained using a simple analytical approximation. Our model for the excitation of HCl within a dense molecular cloud core indicates that the J = 1 goes to 0 line strengths measured by Blake, Keene, & Phillips toward the Orion Molecular Cloud (OMC-1) imply a fractional abundance n(HCl)/n(H2) approximately 2 x 10(exp -9), a value which amounts to only approximately 0.3% of the cosmic abundance of chlorine nuclei. Given a fractional abundance of 2 x 10(exp -9), the contribution of HCl emission to the total radiative cooling of a dense clump is small. For Orion, we predict a flux approximately 10(exp -19) W/sq cm for the HCl J = 3 goes to 2 line near 159.8 micrometers, suggesting that the strength of this line could be measured using the Infrared Space Observatory.

  8. Observation of Vibrational Relaxation Dynamics in X(sup 3)Sigma(sup -)(sub g) Oxygen Following Stimulated Raman Excitation to the v=1 Level: Implications for the RELIEF Flow Tagging Technique

    NASA Technical Reports Server (NTRS)

    Diskin, Glenn S.; Lempert, Walter R.; Miles, Richard B.

    1996-01-01

    The vibrational relaxation of ground-state molecular oxygen (O2, X(sup 3)Sigma(sup -)(sub g)) has been observed, following stimulated Raman excitation to the first excited vibrational level (v=1). Time delayed laser-induced fluorescence probing of the ro-vibrational population distribution was used to examine the temporal relaxation behavior. In the presence of water vapor, the relaxation process is rapid, and is dominated by near-resonant vibrational energy exchange between the v=1 level of O2 and the n2 bending mode of H2O. In the absence of H2O, reequilibration proceeds via homogeneous vibrational energy transfer, in which a collision between two v=1 O2 molecules leaves one molecule in the v=2 state and the other in the v=0 state. Subsequent collisions between molecules in v=1 and v>1 result in continued transfer of population up the vibrational ladder. The implications of these results for the RELIEF flow tagging technique are discussed.

  9. Production of excited neutral and ionic photofragments following core-level excitation in molecules

    NASA Astrophysics Data System (ADS)

    Rosenberg, R. A.; Wen, C.-R.; Tan, K.; Chen, J.-M.

    1990-05-01

    We have performed the first experiments to examine the neutral fragmentation paths following direct core-level excitation in a molecule. Using monochromatized synchrotron radiation in the range 100-140 eV, we have monitored the dispersed UV/optical fluorescence resulting from excitation of a Si 2p electron in SiF4. The main features in the fluorescence spectrum have been identified as emission from the SiF+4 D state and from excited SiF, Si, F, and Si+. Features in the fluorescence excitation spectra are assigned to excitation of a Si 2p electron to unoccupied valence orbitals, Rydberg orbitals, and shape resonances. There is a large enhancement in the yield of excited-state fragments following core-to-Rydberg excitation, which is due to the greater probability of the core-excited Rydberg state decaying, via a resonant Auger process, to highly excited, unbound states of SiF+4.

  10. Circadian regulation of human cortical excitability.

    PubMed

    Ly, Julien Q M; Gaggioni, Giulia; Chellappa, Sarah L; Papachilleos, Soterios; Brzozowski, Alexandre; Borsu, Chloé; Rosanova, Mario; Sarasso, Simone; Middleton, Benita; Luxen, André; Archer, Simon N; Phillips, Christophe; Dijk, Derk-Jan; Maquet, Pierre; Massimini, Marcello; Vandewalle, Gilles

    2016-01-01

    Prolonged wakefulness alters cortical excitability, which is essential for proper brain function and cognition. However, besides prior wakefulness, brain function and cognition are also affected by circadian rhythmicity. Whether the regulation of cognition involves a circadian impact on cortical excitability is unknown. Here, we assessed cortical excitability from scalp electroencephalography (EEG) responses to transcranial magnetic stimulation in 22 participants during 29 h of wakefulness under constant conditions. Data reveal robust circadian dynamics of cortical excitability that are strongest in those individuals with highest endocrine markers of circadian amplitude. In addition, the time course of cortical excitability correlates with changes in EEG synchronization and cognitive performance. These results demonstrate that the crucial factor for cortical excitability, and basic brain function in general, is the balance between circadian rhythmicity and sleep need, rather than sleep homoeostasis alone. These findings have implications for clinical applications such as non-invasive brain stimulation in neurorehabilitation. PMID:27339884

  11. Circadian regulation of human cortical excitability

    PubMed Central

    Ly, Julien Q. M.; Gaggioni, Giulia; Chellappa, Sarah L.; Papachilleos, Soterios; Brzozowski, Alexandre; Borsu, Chloé; Rosanova, Mario; Sarasso, Simone; Middleton, Benita; Luxen, André; Archer, Simon N.; Phillips, Christophe; Dijk, Derk-Jan; Maquet, Pierre; Massimini, Marcello; Vandewalle, Gilles

    2016-01-01

    Prolonged wakefulness alters cortical excitability, which is essential for proper brain function and cognition. However, besides prior wakefulness, brain function and cognition are also affected by circadian rhythmicity. Whether the regulation of cognition involves a circadian impact on cortical excitability is unknown. Here, we assessed cortical excitability from scalp electroencephalography (EEG) responses to transcranial magnetic stimulation in 22 participants during 29 h of wakefulness under constant conditions. Data reveal robust circadian dynamics of cortical excitability that are strongest in those individuals with highest endocrine markers of circadian amplitude. In addition, the time course of cortical excitability correlates with changes in EEG synchronization and cognitive performance. These results demonstrate that the crucial factor for cortical excitability, and basic brain function in general, is the balance between circadian rhythmicity and sleep need, rather than sleep homoeostasis alone. These findings have implications for clinical applications such as non-invasive brain stimulation in neurorehabilitation. PMID:27339884

  12. Dynamics of quantum excitations in square ice

    NASA Astrophysics Data System (ADS)

    Castelnovo, Claudio; Kourtis, Stefanos

    The study of emergent excitations in classical spin ice has culminated in the discovery of a condensed-matter realization of magnetic monopoles. In spin-ice materials where quantum fluctuations play an important role, excitations acquire quantum properties that promote them to more complicated and exciting objects. To understand these quantum excitations better in a relatively simple context, we construct a toy model of excited square ice and solve it both exactly by tuning it to a Rokhsar-Kivelson point and numerically for small clusters. We furthermore numerically evaluate the dynamic spin structure factor and compare it to effective free-particle theories. Our results offer a useful point of comparison for further theoretical and experimental work. Supported by ICAM branch contributions, EPSRC Grant No. EP/G049394/1, the Helmholtz Virtual Institute ``New States of Matter and Their Excitations'' and the EPSRC NetworkPlus on ``Emergence and Physics far from Equilibrium''.

  13. Design evaluation: S-band exciters

    NASA Technical Reports Server (NTRS)

    1974-01-01

    A design evaluation study was conducted to produce S-band exciter (SBE) system to provide a highly stable phase or modulated carrier for transmission to spacecraft. The exciter is part of an S-band receiver/exciter/ranging system at Spaceflight Tracking and Data Network (STDN) ground stations. The major features of the system are defined. Circuit diagrams of the electronic components are provided.

  14. Kinematics and excitation of the molecular hydrogen accretion disc in NGC 1275

    NASA Astrophysics Data System (ADS)

    Scharwächter, J.; McGregor, P. J.; Dopita, M. A.; Beck, T. L.

    2013-03-01

    We report the results of high spatial and spectral resolution integral-field spectroscopy of the central ˜3 × 3 arcsec2 of the active galaxy NGC 1275 (Perseus A), based on observations with the Near-infrared Integral Field Spectrograph (NIFS) and the ALTitude conjugate Adaptive optics for the InfraRed (ALTAIR) adaptive-optics system on the Gemini North telescope. The circum-nuclear disc in the inner R ˜ 50 pc of NGC 1275 is seen in both the H2 and [Fe II] lines. The disc is interpreted as the outer part of a collisionally excited turbulent accretion disc. The kinematic major axis of the disc at a position angle of 68° is oriented perpendicular to the radio jet. A streamer-like feature to the south-west of the disc, detected in H2 but not in [Fe II], is discussed as one of possibly several molecular streamers, presumably falling into the nuclear region. Indications of an ionization structure within the disc are deduced from the He I and Brγ emission lines, which may partially originate from the inner portions of the accretion disc. The kinematics of these two lines agrees with the signature of the circum-nuclear disc, but both lines display a larger central velocity dispersion than the H2 line. The ro-vibrational H2 transitions from the core of NGC 1275 are indicative of thermal excitation caused by shocks and agree with excitation temperatures of ˜1360 and ˜4290 K for the lower and higher energy H2 transitions, respectively. The data suggest X-ray heating as the dominant excitation mechanism of [Fe II] emission in the core, while fast shocks are a possible alternative. The [Fe II] lines indicate an electron density of ˜4000 cm-3. The H2 disc is modelled using simulated NIFS data cubes of H2 emission from inclined discs in Keplerian rotation around a central mass. Assuming a disc inclination of 45° ± 10°, the best-fitting models imply a central mass of (8 + 7 - 2) × 108 M⊙. Taken as a black hole mass estimate, this value is larger than previous

  15. Highly accurate potential energy surface, dipole moment surface, rovibrational energy levels, and infrared line list for {sup 32}S{sup 16}O{sub 2} up to 8000 cm{sup −1}

    SciTech Connect

    Huang, Xinchuan E-mail: Timothy.J.Lee@nasa.gov; Schwenke, David W.; Lee, Timothy J. E-mail: Timothy.J.Lee@nasa.gov

    2014-03-21

    A purely ab initio potential energy surface (PES) was refined with selected {sup 32}S{sup 16}O{sub 2} HITRAN data. Compared to HITRAN, the root-mean-squares error (σ{sub RMS}) for all J = 0–80 rovibrational energy levels computed on the refined PES (denoted Ames-1) is 0.013 cm{sup −1}. Combined with a CCSD(T)/aug-cc-pV(Q+d)Z dipole moment surface (DMS), an infrared (IR) line list (denoted Ames-296K) has been computed at 296 K and covers up to 8000 cm{sup −1}. Compared to the HITRAN and CDMS databases, the intensity agreement for most vibrational bands is better than 85%–90%. Our predictions for {sup 34}S{sup 16}O{sub 2} band origins, higher energy {sup 32}S{sup 16}O{sub 2} band origins and missing {sup 32}S{sup 16}O{sub 2} IR bands have been verified by most recent experiments and available HITRAN data. We conclude that the Ames-1 PES is able to predict {sup 32/34}S{sup 16}O{sub 2} band origins below 5500 cm{sup −1} with 0.01–0.03 cm{sup −1} uncertainties, and the Ames-296K line list provides continuous, reliable and accurate IR simulations. The K{sub a}-dependence of both line position and line intensity errors is discussed. The line list will greatly facilitate SO{sub 2} IR spectral experimental analysis, as well as elimination of SO{sub 2} lines in high-resolution astronomical observations.

  16. Resonances and bound rovibrational levels in the interacting X, A, C, and D states of HeH, HeD, 3HeH, and 3HeD

    NASA Astrophysics Data System (ADS)

    van Hemert, Marc C.; Peyerimhoff, Sigrid D.

    1991-03-01

    Potential energy curves are calculated for the ten lowest states in HeH which correlate with the hydrogen asymptote in the n=1, 2, 3 occupation; these are X, A, C, D, 5 2Σ+, 6 2Σ+, and B, E, 3 2Π as well as the 1 2Δ states. Multireference configuration interaction calculations are employed thereby in an atomic orbital (AO) basis of contracted Gaussians. Extensive calculations of the ∂/∂R, ∂2/∂R2, Lx, and L2 matrix elements are carried out to account explicitly for the effects beyond the Born-Oppenheimer approximation. The positions of rovibrational levels are thereby determined in pairwise close-coupling calculations for the X/A and C/D states of 2Σ+ symmetry for the four isotopomers 4HeH, 3HeH, 4HeD, and 3HeD. Radial, angular, and mass polarization corrections affect the A and C states differently, so that the A-C energy gap increases by 39 cm-1 in 3HeD and by 53 cm-1 in HeH upon introduction of these terms, e.g., whereby the contribution of the mass polarization is by far the smallest. By employing a two-parameter correction function to the calculated electronic potential energy and making use of the calculated non-Born-Oppenheimer terms, a large number of levels for the A, C, and D states as a function of (v,J) quantum numbers are computed which agree with those, which are experimentally available for the C-A and D-A transitions within wave number accuracy.

  17. Spatially encoded multiple-quantum excitation

    NASA Astrophysics Data System (ADS)

    Ridge, Clark D.; Borvayeh, Leila; Walls, Jamie D.

    2013-05-01

    In this work, we present a simple method to spatially encode the transition frequencies of nuclear spin transitions and to read out these frequencies within a single scan. The experiment works by combining pulsed field gradients with an excitation sequence that selectively excites spin transitions within certain sample regions. After the initial excitation, imaging the resulting widehat{z}-magnetization is used to determine the locations where the excitations occurred, from which the corresponding transition frequencies are determined. Simple experimental demonstrations of this technique on one- and two-spin systems are presented.

  18. Excitations of quantum gases in optical lattices

    NASA Astrophysics Data System (ADS)

    Yesilada, Emek

    This thesis describes experiments that studied the excitations of an ultra-cold atomic Rb gas in an optical lattice using Bragg spectroscopy. A Bose-Einstein condensate (BEC) of 87Rb was formed in a cloverleaf trap. An optical lattice of cubic symmetry, formed by the interference of six laser beams, was superimposed on the Rb BEC and turned on adiabatically. Such a system is well described by the Bose-Hubbard model, which predicts a quantum phase transition from a superfluid to a Mott insulator state at a critical lattice depth. In the first experiment, we studied the superfluid regime. The superfluid admits sound waves as phonon excitations. In two photon Bragg spectroscopy two laser beams intersecting at angle on the condensate create such excitations. The excitation spectrum of BEC was measured in a three dimensional optical lattice as a function of lattice strength. In the second experiment we studied the excitation spectrum of the Mott insulator. The lowest energy excitations in such a system are particle-hole excitations. These correspond to the hopping of atoms from one lattice site to another. The insulating phase is characterized by a gap in the excitation spectrum and we measured this particle-hole gap by Bragg spectroscopy. The precise nature of our measurement allowed us to study the opening of the excitation gap that has previously eluded experimental verification.

  19. Laser Excited Fluorescence Studies Of Black Liquor

    NASA Astrophysics Data System (ADS)

    Horvath, J. J.; Semerjian, H. G.

    1986-10-01

    Laser excited fluorescence of black liquor was investigated as a possible monitoring technique for pulping processes. A nitrogen pumped dye laser was used to examine the fluorescence spectrum of black liquor solutions. Various excitation wavelengths were used between 290 and 403 nm. Black liquor fluorescence spectra were found to vary with both excitation wavelength and black liquor concentration. Laser excited fluorescence was found to be a sensitive technique for measurement of black liquor with good detection limits and linear response over a large dynamic range.

  20. Optical excitation function of H(1s-2p) produced by electron impact from threshold to 1.8 keV

    SciTech Connect

    James, G.K.; Slevin, J.A.; Shemansky, D.E.; McConkey, J.W.; Bray, I.; Dziczek, D.; Kanik, I.; Ajello, J.M.

    1997-02-01

    The optical excitation function of prompt Lyman-{alpha} radiation, produced by electron impact on atomic hydrogen, has been measured over the extended energy range from threshold to 1.8 keV. Measurements were obtained in a crossed-beams experiment using both magnetically confined and electrostatically focused electrons in collision with atomic hydrogen produced by an intense discharge source. A vacuum-ultraviolet monochromator system was used to measure the emitted Lyman-{alpha} radiation. The absolute H(1s-2p) electron impact excitation cross section was obtained from the experimental optical excitation function by normalizing to the accepted optical oscillator strength, with corrections for polarization and cascade. Our data are significantly different from the earlier experimental results and which are limited to energies below 200 eV. Statistical and known systematic uncertainties in our data range from {plus_minus}4{percent} near threshold to {plus_minus}2{percent} at 1.8 keV. Multistate coupling affecting the shape of the excitation function up to 1 keV impact energy is apparent in both the present experimental data and present theoretical results obtained with convergent close-coupling (CCC) theory. This shape function effect leads to an uncertainty in absolute cross sections at the 10{percent} level in the analysis of the experimental data. The derived optimized absolute cross sections are within 7{percent} of the CCC calculations over the 14 eV{endash}1.8 keV range. The present CCC calculations converge on the Bethe-Fano profile for H(1s-2p) excitation at high energy. For this reason agreement with the CCC values to within 3{percent} is achieved in a nonoptimal normalization of the experimental data to the Bethe-Fano profile. The fundamental H(1s-2p) electron impact cross section is thereby determined to an unprecedented accuracy over the 14 eV {endash} 1.8 keV energy range. (Abstract Truncated)

  1. Electron-impact excitation of H-like Cr, Mn, Fe, Co, and Ni for applications in modeling X-ray astrophysical sources

    NASA Astrophysics Data System (ADS)

    Malespin, C.; Ballance, C. P.; Pindzola, M. S.; Witthoeft, M. C.; Kallman, T. R.; Loch, S. D.

    2011-02-01

    Context. Accurate atomic data for the less abundance Fe-peak elements are required for use in X-ray astrophysical studies. Aims: We calculate high quality electron-impact excitation collision strengths and effective collision strengths for hydrogenic Cr, Mn, Fe, Co, and Ni. Methods: We use the Dirac R-matrix method, the intermediate coupling frame transformation R-matrix method, the semi-relativistic distorted-wave method and the fully-relativistic distorted-wave method to calculate collision strengths for each of the ions. The ADAS collisional-radiative codes are used to produce photon emissivity coefficients for each ion. Results: Results are presented for atomic energy levels, spontaneous emission coefficients, electron-impact excitation collision strengths and associated effective collision strengths for each of the five species under consideration. We find relativistic effects can contribute an approximate 10% increase to the background cross section in relation to semi-relativistic collision calculations. We also confirm that radiation damping plays a prominent role for certain near threshold resonances. In order check the integration of our results within collisional-radiative modeling codes, we have used the ADAS package for some preliminary modeling of photon emissivities. The atomic data shall be made available online through the OPEN-ADAS site and the CFADC database Final datasets for each ion are only available in electronic form at CDS via anonymous ftp to cdsarc.u-strasbg.fr (130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/526/A115

  2. Transverse excitations in liquid metals

    NASA Astrophysics Data System (ADS)

    Hosokawa, S.; Munejiri, S.; Inui, M.; Kajihara, Y.; Pilgrim, W.-C.; Baron, A. Q. R.; Shimojo, F.; Hoshino, K.

    2013-02-01

    The transverse acoustic excitation modes were detected by inelastic x-ray scattering in liquid Ga, Cu and Fe in the Q range around 10 nm-1 using a third-generation synchrotron radiation facility, SPring-8, although these liquid metals are mostly described by a simple hard-sphere liquid. Ab initio molecular dynamics simulations clearly support this finding for liquid Ga. From the detailed analyses for the S(Q,ω) spectra with good statistic qualities, the lifetime of less than 1 ps and the propagating length of less than 1 nm can be estimated for the transverse acoustic phonon modes, which correspond to the lifetime and size of cages formed instantaneously in these liquid metals. The microscopic Poisson's ratio estimated from the dynamic velocities of sound is 0.42 for liquid Ga and about -0.2 for liquid transition metals, indicating a rubber-like soft and extremely hard elastic properties of the cage clusters, respectively. The origin of these microscopic elastic properties is discussed in detail.

  3. Excited delirium: A psychiatric review.

    PubMed

    Lipsedge, Maurice

    2016-04-01

    The term 'excited delirium' (ED) is used to explain sudden and unexpected restraint-related deaths. Since the 1990s, ED has often been identified as the principal cause of death in restrained individuals, rather than the restraint procedure itself. Forensic pathologists and psychiatrists attach different meanings to the term delirium. For psychiatrists, delirium is a specific technical term, which implies a grave and potentially life-threatening underlying physical illness. If a patient dies during a bout of delirium, psychiatrists assume that there will be autopsy evidence to demonstrate the primary underlying organic cause. Conversely, pathologists appear to be using the term ED to refer to restraint-related deaths in either highly disturbed cocaine users or psychiatric patients in a state of extreme agitation. In these cases, there is no underlying physical disorder other than a terminal cardiac arrhythmia. As the term ED has different meanings for psychiatrists and for pathologists, it would be helpful for these two professional groups to develop a mutually agreed terminology. PMID:26055153

  4. Multi-photon excitation microscopy

    PubMed Central

    Diaspro, Alberto; Bianchini, Paolo; Vicidomini, Giuseppe; Faretta, Mario; Ramoino, Paola; Usai, Cesare

    2006-01-01

    Multi-photon excitation (MPE) microscopy plays a growing role among microscopical techniques utilized for studying biological matter. In conjunction with confocal microscopy it can be considered the imaging workhorse of life science laboratories. Its roots can be found in a fundamental work written by Maria Goeppert Mayer more than 70 years ago. Nowadays, 2PE and MPE microscopes are expected to increase their impact in areas such biotechnology, neurobiology, embryology, tissue engineering, materials science where imaging can be coupled to the possibility of using the microscopes in an active way, too. As well, 2PE implementations in noninvasive optical bioscopy or laser-based treatments point out to the relevance in clinical applications. Here we report about some basic aspects related to the phenomenon, implications in three-dimensional imaging microscopy, practical aspects related to design and realization of MPE microscopes, and we only give a list of potential applications and variations on the theme in order to offer a starting point for advancing new applications and developments. PMID:16756664

  5. Multi-photon excitation microscopy.

    PubMed

    Diaspro, Alberto; Bianchini, Paolo; Vicidomini, Giuseppe; Faretta, Mario; Ramoino, Paola; Usai, Cesare

    2006-01-01

    Multi-photon excitation (MPE) microscopy plays a growing role among microscopical techniques utilized for studying biological matter. In conjunction with confocal microscopy it can be considered the imaging workhorse of life science laboratories. Its roots can be found in a fundamental work written by Maria Goeppert Mayer more than 70 years ago. Nowadays, 2PE and MPE microscopes are expected to increase their impact in areas such biotechnology, neurobiology, embryology, tissue engineering, materials science where imaging can be coupled to the possibility of using the microscopes in an active way, too. As well, 2PE implementations in noninvasive optical bioscopy or laser-based treatments point out to the relevance in clinical applications. Here we report about some basic aspects related to the phenomenon, implications in three-dimensional imaging microscopy, practical aspects related to design and realization of MPE microscopes, and we only give a list of potential applications and variations on the theme in order to offer a starting point for advancing new applications and developments. PMID:16756664

  6. Coulomb excitation of radioactive {sup 79}Pb

    SciTech Connect

    Lister, C.J.; Blumenthal, D.; Davids, C.N.

    1995-08-01

    The technical challenges expected in experiments with radioactive beams can already be explored by using ions produced in primary reactions. In addition, the re-excitation of these ions by Coulomb excitation allows a sensitive search for collective states that are well above the yrast line. We are building an experiment to study Coulomb excitation of radioactive ions which are separated from beam particles by the Fragment Mass Analyzer. An array of gamma detectors will be mounted at the focal plane to measure the gamma radiation following re-excitation. Five Compton-suppressed Ge detectors and five planar LEPS detectors will be used. The optimum experiment of this type appears to be the study of {sup 79}Rb following the {sup 24}Mg ({sup 58}Ni,3p) reaction. We calculate that about 5 x 10{sup 5} {sup 79}Rb nuclei/second will reach the excitation foil. This rubidium isotope was selected for study as it is strongly produced and is highly deformed, so easily re-excited. The use of a {sup 58}Ni re-excitation foil offers the best yields. After re-excitation the ions will be subsequently transported into a shielded beamdump to prevent the accumulation of activity.

  7. Control of shear flows by artificial excitation

    NASA Technical Reports Server (NTRS)

    Rice, E. J.; Zaman, K. B. M. Q.

    1987-01-01

    Investigations involving artificial excitation of various shear flows are reviewed. Potential applications of excitation in flow control, e.g., in enhancing mixing, and in delaying transition and separation are discussed. An account is given of the current activities at NASA Lewis Research Center in this regard.

  8. Making Excited Oxygen Molecules And Atoms

    NASA Technical Reports Server (NTRS)

    Vasquez, Richard P.

    1989-01-01

    Oxidation of semiconductors and high-temperature superconductors achieved at lower temperatures by use of oxygen molecules or atoms raised into specific excited states. Use of excited oxygen (or other species) of interest in research on kinetics and mechanisms of chemical reactions. Used in ultra-high-vacuum chamber also equipped for such surface-analytical techniques as x-ray photoelectron spectroscopy.

  9. Excitation-scanning hyperspectral imaging microscope.

    PubMed

    Favreau, Peter F; Hernandez, Clarissa; Heaster, Tiffany; Alvarez, Diego F; Rich, Thomas C; Prabhat, Prashant; Leavesley, Silas J

    2014-04-01

    Hyperspectral imaging is a versatile tool that has recently been applied to a variety of biomedical applications, notably live-cell and whole-tissue signaling. Traditional hyperspectral imaging approaches filter the fluorescence emission over a broad wavelength range while exciting at a single band. However, these emission-scanning approaches have shown reduced sensitivity due to light attenuation from spectral filtering. Consequently, emission scanning has limited applicability for time-sensitive studies and photosensitive applications. In this work, we have developed an excitation-scanning hyperspectral imaging microscope that overcomes these limitations by providing high transmission with short acquisition times. This is achieved by filtering the fluorescence excitation rather than the emission. We tested the efficacy of the excitation-scanning microscope in a side-by-side comparison with emission scanning for detection of green fluorescent protein (GFP)-expressing endothelial cells in highly autofluorescent lung tissue. Excitation scanning provided higher signal-to-noise characteristics, as well as shorter acquisition times (300  ms/wavelength band with excitation scanning versus 3  s/wavelength band with emission scanning). Excitation scanning also provided higher delineation of nuclear and cell borders, and increased identification of GFP regions in highly autofluorescent tissue. These results demonstrate excitation scanning has utility in a wide range of time-dependent and photosensitive applications. PMID:24727909

  10. Study of excited nucleons and their structure

    SciTech Connect

    Burkert, Volker D.

    2014-01-01

    Recent advances in the study of excited nucleons are discussed. Much of the progress has been achieved due to the availability of high precision meson production data in the photoproduction and electroproduction sectors, the development of multi-channel partial wave analysis techniques, and advances in Lattice QCD with predictions of the full excitation spectrum.

  11. Excitation of helium ion by positron impact

    SciTech Connect

    Khan, P.; Ghosh, A.S.

    1986-01-01

    Three (1s,2s,2p) and five (1s,2s,2p,3s-bar,3p-bar) -state close-coupling methods have been employed to calculate the n = 2 excitation cross sections of helium ion by positron impact. The effect of pseudostate is found to be very pronounced in the case of 1s-2s excitation.

  12. Resonances in periodically forced excitable systems

    SciTech Connect

    Dolnik, M. |; Marek, M.; Epstein, I.R.

    1992-04-16

    Using a phase excitation curve, this paper studies single and periodic pulse perturbations in two model excitable systems, a four-variable extended Oregonator and a six-variable model of the chlorite-iodide reaction. 12 refs., 11 figs., 2 tabs.

  13. Peak structural response to nonstationary random excitations

    NASA Technical Reports Server (NTRS)

    Shinozuka, M.; Yang, J.-N.

    1971-01-01

    Study establishes distribution function of peak response values, based on frequency interpretation. Excitations considered include impact loading on landing gears and aircraft gust loading. Because of relative severity of excitations, prediction of fatigue and maximum response characteristics is important part of task of structural analysis and design.

  14. What Gets a Cell Excited? Kinky Curves

    ERIC Educational Resources Information Center

    Kay, Alan R.

    2014-01-01

    Hodgkin and Huxley's (5) revealing the origins of cellular excitability is one of the great triumphs of physiology. In an extraordinarily deft series of papers, they were able to measure the essential electrical characteristics of neurons and synthesize them into a quantitative model that accounts for the excitability of neurons and other…

  15. Twokink excitation in a spiral magnetic structure

    NASA Astrophysics Data System (ADS)

    Kiselev, V. V.; Raskovalov, A. A.

    2016-01-01

    Twokink excitations in the spiral structures of magnets and multiferroics are found and analyzed within the framework for the sine-Gordon model. It is shown that the movement and interaction of the kinks is accompanied by macroscopic translations of the spiral structure. The ways of observing and exciting kinks in the external magnetic field are discussed.

  16. Electron impact excitation cross sections for carbon

    NASA Astrophysics Data System (ADS)

    Ganas, P. S.

    1981-04-01

    A realistic analytic atomic independent particle model is used to generate wave functions for the valence and excited states of carbon. Using these wave functions in conjunction with the Born approximation and the Russell-Saunders LS-coupling scheme, we calculate generalized oscillator strengths and integrated cross sections for various excitations from the 2p 2( 3P O) valence state.

  17. Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations

    SciTech Connect

    Filatov, Michael; Huix-Rotllant, Miquel; Burghardt, Irene

    2015-05-14

    State-averaged (SA) variants of the spin-restricted ensemble-referenced Kohn-Sham (REKS) method, SA-REKS and state-interaction (SI)-SA-REKS, implement ensemble density functional theory for variationally obtaining excitation energies of molecular systems. In this work, the currently existing version of the SA-REKS method, which included only one excited state into the ensemble averaging, is extended by adding more excited states to the averaged energy functional. A general strategy for extension of the REKS-type methods to larger ensembles of ground and excited states is outlined and implemented in extended versions of the SA-REKS and SI-SA-REKS methods. The newly developed methods are tested in the calculation of several excited states of ground-state multi-reference systems, such as dissociating hydrogen molecule, and excited states of donor–acceptor molecular systems. For hydrogen molecule, the new method correctly reproduces the distance dependence of the lowest excited state energies and describes an avoided crossing between the doubly excited and singly excited states. For bithiophene–perylenediimide stacked complex, the SI-SA-REKS method correctly describes crossing between the locally excited state and the charge transfer excited state and yields vertical excitation energies in good agreement with the ab initio wavefunction methods.

  18. NMR with excitation modulated by Frank sequences.

    PubMed

    Blümich, Bernhard; Gong, Qingxia; Byrne, Eimear; Greferath, Marcus

    2009-07-01

    Miniaturized NMR is of growing importance in bio-, chemical, and -material sciences. Other than the magnet, bulky components are the radio-frequency power amplifier and the power supply or battery pack. We show that constant flip-angle excitation with phase modulation following a particular type of polyphase perfect sequences results in low peak excitation power at high response peak power. It has ideal power distribution in both the time domain and the frequency domain. A savings in peak excitation power of six orders of magnitude has been realized compared to conventionally pulsed excitation. Among others, the excitation promises to be of use for button-cell operated miniature NMR devices as well as for complying with specific-absorption-rate regulations in high-field medical imaging. PMID:19386525

  19. Electronic excitation of CO by positron impact

    SciTech Connect

    Silva, Euclimar P. da; Varella, Marcio T. do N; Lima, Marco A. P.

    2005-12-15

    We report calculated cross sections for the electronic excitation of carbon monoxide by positron impact. The calculations were carried out with the Schwinger multichannel method and included six collision channels, namely the ground (X {sup 1}{sigma}{sup +}) and five electronically excited (A {sup 1}{pi}, I {sup 1}{sigma}{sup -} and D {sup 1}{delta}) states. Present calculated excitation cross sections to the A {sup 1}{pi} state did not present any resonant features, being in this sense consistent with previous calculations for the isoelectronic nitrogen molecule. The experimental a {sup 1}{pi}{sub g} excitation cross section of N{sub 2} presented a resonantlike structure which would also be expected in the A {sup 1}{pi} excitation of CO. We discuss possible reasons for the disagreement between experiment and theory.

  20. M1 excitation scheme in deformed nuclei

    NASA Astrophysics Data System (ADS)

    Otsuka, Takaharu; Morrison, Iain

    1991-10-01

    We present the M1 excitation scheme in even-even deformed nuclei from the sum-rule viewpoint based on the Nilsson+BCS approach. The sum-rule states are introduced for the Scissors, spin and spin-flip modes. The functional form of the B(M1) sum rule of the Scissors mode is obtained, and its actual value is shown to be 4˜6(μN2). The spin excitation B(M1) is 10˜15(μN2) including the spin-flip transitions. The total B(M1) is 15˜20(μN2). The effect of the SD and SDG pair truncation is studied to test IBM-2 for M1 excitations. The SDG truncation reproduces very well the calculation without truncation. The SD truncation reproduces the orbital excitation, whereas yields some deviations for the spin excitation.

  1. Effects of core turbulence on jet excitability

    NASA Technical Reports Server (NTRS)

    Mankbadi, Reda R.; Raman, Ganesh; Rice, Edward J.

    1989-01-01

    The effects of varying freestream core turbulence on the evolution of a circular jet with and without tonal excitation are examined. Measurements are made on an 8.8 cm diameter jet at a Mach number of 0.3. The jet is excitated by plane waves at Strouhal number 0.5. For the excited and unexcited cases the turbulence level is varied by screens and grids placed upstream of the nozzle exit. The experiment results are compared with a theoretical model which incorporates a variable core turbulence and considers the energy interactions between the mean flow, the turbulence and the forced component. Both data and theory indicate that increasing the freestream turbulence diminishes the excitability of the jet and reduces the effect of excitation on the spreading rate of the jet.

  2. Excited States of Non-Isolated Chromophores

    NASA Astrophysics Data System (ADS)

    Matsika, S.; Kozak, C.; Kistler, K.

    2009-06-01

    The photophysical and photochemical behavior of nucleobases is very important because of their biological role as the building blocks in DNA and RNA. Great progress has been made in understanding the excited-state properties of single bases. In order to understand the photophysical properties of nucleobases in complex environments we have investigated their excited states (a) in aqueous solutions and (b) as π-stacked dimers in DNA. The solvatochromic shifts of the excited states of pyrimidine nucleobases in aqueous solution have been investigated using a combined QM/MM procedure where the quantum mechanical solute is described using high level multireference configuration interaction methods while molecular dynamics simulations are used to obtain the structure of the solvent around the solute in an average way. The excited states of π-stacked nucleobases have also been investigated using various ab initio methods. The effect of the environment on the excited states and conical intersections is investigated.

  3. Impact of ground- and excited-state aromaticity on cyclopentadiene and silole excitation energies and excited-state polarities.

    PubMed

    Jorner, Kjell; Emanuelsson, Rikard; Dahlstrand, Christian; Tong, Hui; Denisova, Aleksandra V; Ottosson, Henrik

    2014-07-21

    A new qualitative model for estimating the properties of substituted cyclopentadienes and siloles in their lowest ππ* excited states is introduced and confirmed through quantum chemical calculations, and then applied to explain earlier reported experimental excitation energies. According to our model, which is based on excited-state aromaticity and antiaromaticity, siloles and cyclopentadienes are cross-hyperconjugated "aromatic chameleons" that adapt their electronic structures to conform to the various aromaticity rules in different electronic states (Hückel's rule in the π(2) electronic ground state (S0) and Baird's rule in the lowest ππ* excited singlet and triplet states (S1 and T1)). By using pen-and-paper arguments, one can explain polarity changes upon excitation of substituted cyclopentadienes and siloles, and one can tune their lowest excitation energies by combined considerations of ground- and excited-state aromaticity/antiaromaticity effects. Finally, the "aromatic chameleon" model can be extended to other monocyclic compound classes of potential use in organic electronics, thereby providing a unified view of the S0, T1, and S1 states of a range of different cyclic cross-π-conjugated and cross-hyperconjugated compound classes. PMID:25043523

  4. Seismic excitation by space shuttles

    USGS Publications Warehouse

    Kanamori, H.; Mori, J.; Sturtevant, B.; Anderson, D.L.; Heaton, T.

    1992-01-01

    Shock waves generated by the space shuttles Columbia (August 13, 1989), Atlantis (April 11, 1991) and Discovery (September 18, 1991) on their return to Edwards Air Force Base, California, were recorded by TERRAscope (Caltech's broadband seismic network), the Caltech-U.S.G.S Southern California Seismic Network (SCSN), and the University of Southern California (USC) Los Angeles Basin Seismic Network. The spatial pattern of the arrival times exhibits hyperbolic shock fronts from which the path, velocity and altitude of the space shuttle could be determined. The shock wave was acoustically coupled to the ground, converted to a seismic wave, and recorded clearly at the broadband TERRAscope stations. The acoustic coupling occurred very differently depending on the conditions of the Earth's surface surrounding the station. For a seismic station located on hard bedrock, the shock wave (N wave) was clearly recorded with little distortion. Aside from the N wave, very little acoustic coupling of the shock wave energy to the ground occurred at these sites. The observed N wave record was used to estimate the overpressure of the shock wave accurately; a pressure change of 0.5 to 2.2 mbars was obtained. For a seismic station located close to the ocean or soft sedimentary basins, a significant amount of shock wave energy was transferred to the ground through acoustic coupling of the shock wave and the oceanic Rayleigh wave. A distinct topography such as a mountain range was found effective to couple the shock wave energy to the ground. Shock wave energy was also coupled to the ground very effectively through large man made structures such as high rise buildings and offshore oil drilling platforms. For the space shuttle Columbia, in particular, a distinct pulse having a period of about 2 to 3 seconds was observed, 12.5 s before the shock wave, with a broadband seismograph in Pasadena. This pulse was probably excited by the high rise buildings in downtown Los Angeles which were

  5. Pulse Vector-Excitation Speech Encoder

    NASA Technical Reports Server (NTRS)

    Davidson, Grant; Gersho, Allen

    1989-01-01

    Proposed pulse vector-excitation speech encoder (PVXC) encodes analog speech signals into digital representation for transmission or storage at rates below 5 kilobits per second. Produces high quality of reconstructed speech, but with less computation than required by comparable speech-encoding systems. Has some characteristics of multipulse linear predictive coding (MPLPC) and of code-excited linear prediction (CELP). System uses mathematical model of vocal tract in conjunction with set of excitation vectors and perceptually-based error criterion to synthesize natural-sounding speech.

  6. Collisional excitation of interstellar sulfur dioxide

    NASA Technical Reports Server (NTRS)

    Palma, Amedeo

    1987-01-01

    State-to-state rotational excitation rates for the asymmetric top molecule SO2 in collisions with low-energy He atoms have been computed. The intermolecular forces were obtained from an electron gas model, and collision dynamics were treated with the finite-order sudden approximation. The total excitation rate is probably accurate to better than 50 percent; however, individual state-to-state rates may be in error by factors of 2 or 3, and some smaller rates may be accurate only to an order of magnitude. Present results are expected to reflect within the same level of accuracy rates for excitation by collisions with H2 molecules.

  7. Helicon wave excitation with helical antennas

    SciTech Connect

    Light, M.; Chen, F.F.

    1995-04-01

    Components of the wave magnetic field in a helicon discharge have been measured with a single-turn, coaxial magnetic probe. Left- and right-handed helical antennas, as well as plane-polarized antennas, were used; and the results were compared with the field patterns computed for a nonuniform plasma. The results show that the right-hand circularly polarized mode is preferentially excited with all antennas, even those designed to excite the left-hand mode. For right-hand excitation, the radial amplitude profiles are in excellent agreement with computations. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.

  8. Electron-impact excitation of holmium atoms

    SciTech Connect

    Smirnov, Yu M

    2000-06-30

    The electron-impact excitation of holmium atoms was studied by the method of extended crossing beams. The cross sections and the optical excitation functions were obtained for odd levels of Ho I, including the 22014 cm{sup -1} laser level. Over 99% of the atoms were shown to reside in the ground level prior to collisions with electrons. Also measured were the excitation cross sections for six even levels, which presumably participate in the formation of inversion population in a gas-discharge holmium vapour laser. (laser applications and other topics in quantum electronics)

  9. The energetic of (CH2F2)2 investigated by TDL IR spectroscopy and DFT computations: From collision induced relaxation of ro-vibrational transitions to non-covalent interactions

    NASA Astrophysics Data System (ADS)

    Tasinato, Nicola; Turchetto, Arianna; Stoppa, Paolo; Charmet, Andrea Pietropolli; Giorgianni, Santi

    2015-04-01

    Difluoromethane (CH2F2) is an atmospheric pollutant presenting strong absorptions within the 8-12 μm atmospheric window, hence it can contribute to global warming. Its dimer, (CH2F2)2, is bound through weak hydrogen bonds (wHBs). Theoretically, wHBs are of paramount importance in biological systems, though their modeling at density functional theory (DFT) level requires dispersion correlations to be accounted for. In this work, the binding energy (3.1 ± 0.5 kcal mol-1) of (CH2F2)2 is experimentally derived from the foreign broadening coefficients of the monomer compound, collisionally perturbed by a range of damping gases. Measurements are carried out on CH2F2 ro-vibrational transitions by means of tunable diode laser spectroscopy. Six stationary points on the potential energy surface (PES) of the dimer are investigated at DFT level by using some of the last generation density functionals (DFs). The Minnesota M06 suite of functionals as well as range separated DFs and DFs augmented by the non-local (NL) van der Waals (vdW) dispersion corrections are considered. DFT results are compared to reference values at the estimated complete basis set (CBS) limit of CCSD(T) theory (coupled cluster with singles and doubles augmented by a perturbational estimate of connected triples) and to the experimental binding energy. The M06-2X, M06-HF, VV10, BLYP-NL, and B3LYP-NL DFs reproduce CCSD(T)/CBS binding energies with a mean absolute deviation <0.4 kcal mol-1 and about the same deviation from the experimental value. The present results are of twofold relevance: (i) they show that binding energy of homodimers can be conveniently obtained from the monomer's foreign broadening coefficients and that the correct simulation of hydrogen bonds involved in (CH2F2)2 needs non-covalent interactions to be included into DFT; (ii) O2- and N2-pressure broadening parameters represent fundamental data for exploiting the efficacy of remote sensing measurements employed to retrieve temperature

  10. Students Excited by Stellar Discovery

    NASA Astrophysics Data System (ADS)

    2011-02-01

    In the constellation of Ophiuchus, above the disk of our Milky Way Galaxy, there lurks a stellar corpse spinning 30 times per second -- an exotic star known as a radio pulsar. This object was unknown until it was discovered last week by three high school students. These students are part of the Pulsar Search Collaboratory (PSC) project, run by the National Radio Astronomy Observatory (NRAO) in Green Bank, WV, and West Virginia University (WVU). The pulsar, which may be a rare kind of neutron star called a recycled pulsar, was discovered independently by Virginia students Alexander Snider and Casey Thompson, on January 20, and a day later by Kentucky student Hannah Mabry. "Every day, I told myself, 'I have to find a pulsar. I better find a pulsar before this class ends,'" said Mabry. When she actually made the discovery, she could barely contain her excitement. "I started screaming and jumping up and down." Thompson was similarly expressive. "After three years of searching, I hadn't found a single thing," he said, "but when I did, I threw my hands up in the air and said, 'Yes!'." Snider said, "It actually feels really neat to be the first person to ever see something like that. It's an uplifting feeling." As part of the PSC, the students analyze real data from NRAO's Robert C. Byrd Green Bank Telescope (GBT) to find pulsars. The students' teachers -- Debra Edwards of Sherando High School, Leah Lorton of James River High School, and Jennifer Carter of Rowan County Senior High School -- all introduced the PSC in their classes, and interested students formed teams to continue the work. Even before the discovery, Mabry simply enjoyed the search. "It just feels like you're actually doing something," she said. "It's a good feeling." Once the pulsar candidate was reported to NRAO, Project Director Rachel Rosen took a look and agreed with the young scientists. A followup observing session was scheduled on the GBT. Snider and Mabry traveled to West Virginia to assist in the

  11. Broadband single-molecule excitation spectroscopy

    PubMed Central

    Piatkowski, Lukasz; Gellings, Esther; van Hulst, Niek F.

    2016-01-01

    Over the past 25 years, single-molecule spectroscopy has developed into a widely used tool in multiple disciplines of science. The diversity of routinely recorded emission spectra does underpin the strength of the single-molecule approach in resolving the heterogeneity and dynamics, otherwise hidden in the ensemble. In early cryogenic studies single molecules were identified by their distinct excitation spectra, yet measuring excitation spectra at room temperature remains challenging. Here we present a broadband Fourier approach that allows rapid recording of excitation spectra of individual molecules under ambient conditions and that is robust against blinking and bleaching. Applying the method we show that the excitation spectra of individual molecules exhibit an extreme distribution of solvatochromic shifts and distinct spectral shapes. Importantly, we demonstrate that the sensitivity and speed of the broadband technique is comparable to that of emission spectroscopy putting both techniques side-by-side in single-molecule spectroscopy. PMID:26794035

  12. Faraday Waves under Time-Reversed Excitation

    NASA Astrophysics Data System (ADS)

    Pietschmann, Dirk; Stannarius, Ralf; Wagner, Christian; John, Thomas

    2013-03-01

    Do parametrically driven systems distinguish periodic excitations that are time mirrors of each other? Faraday waves in a Newtonian fluid are studied under excitation with superimposed harmonic wave forms. We demonstrate that the threshold parameters for the stability of the ground state are insensitive to a time inversion of the driving function. This is a peculiarity of some dynamic systems. The Faraday system shares this property with standard electroconvection in nematic liquid crystals [J. Heuer , Phys. Rev. E 78, 036218 (2008)PLEEE81539-3755]. In general, time inversion of the excitation affects the asymptotic stability of a parametrically driven system, even when it is described by linear ordinary differential equations. Obviously, the observed symmetry has to be attributed to the particular structure of the underlying differential equation system. The pattern selection of the Faraday waves above threshold, on the other hand, discriminates between time-mirrored excitation functions.

  13. How to excite a rogue wave

    SciTech Connect

    Akhmediev, N.; Ankiewicz, A.; Soto-Crespo, J. M.

    2009-10-15

    We propose initial conditions that could facilitate the excitation of rogue waves. Understanding the initial conditions that foster rogue waves could be useful both in attempts to avoid them by seafarers and in generating highly energetic pulses in optical fibers.

  14. The aeronomy of vibrationally excited ozone

    NASA Technical Reports Server (NTRS)

    Frederick, J. E.; Allen, J. E., Jr.

    1980-01-01

    Theoretical calculations show that above 80 km in the earth's atmosphere the production of vibrationally excited ozone by chemical processes leads to number densities which are usually larger than those expected for local thermodynamic equilibrium. Quenching of highly excited molecules produced in O+O2+M, O3+M provided a significant source of the lower lying states above the mesopause while the 9.6 microns emission of O3 (0,0,1) was a major sink. Analysis of available laboratory results implied that reactions involving excited ozone play a significant role in the global ozone balance despite the relatively small abundance of the molecule. However, this effect is implicit in many of the rate coefficients currently used in stratospheric calculations. In the upper mesosphere and lower thermosphere, where the excited state populations differ from those for thermal equilibrium, published reaction rate data are not necessarily applicable to aeronomic calculations.

  15. Ultrafast optical excitation of magnetic skyrmions.

    PubMed

    Ogawa, N; Seki, S; Tokura, Y

    2015-01-01

    Magnetic skyrmions in an insulating chiral magnet Cu2OSeO3 were studied by all-optical spin wave spectroscopy. The spins in the conical and skyrmion phases were excited by the impulsive magnetic field from the inverse-Faraday effect, and resultant spin dynamics were detected by using time-resolved magneto-optics. Clear dispersions of the helimagnon were observed, which is accompanied by a distinct transition into the skyrmion phase, by sweeping temperature and magnetic field. In addition to the collective excitations of skyrmions, i.e., rotation and breathing modes, several spin precession modes were identified, which would be specific to optical excitation. The ultrafast, nonthermal, and local excitation of the spin systems by photons would lead to the efficient manipulation of nano-magnetic structures. PMID:25897634

  16. Ultrafast optical excitation of magnetic skyrmions

    NASA Astrophysics Data System (ADS)

    Ogawa, N.; Seki, S.; Tokura, Y.

    2015-04-01

    Magnetic skyrmions in an insulating chiral magnet Cu2OSeO3 were studied by all-optical spin wave spectroscopy. The spins in the conical and skyrmion phases were excited by the impulsive magnetic field from the inverse-Faraday effect, and resultant spin dynamics were detected by using time-resolved magneto-optics. Clear dispersions of the helimagnon were observed, which is accompanied by a distinct transition into the skyrmion phase, by sweeping temperature and magnetic field. In addition to the collective excitations of skyrmions, i.e., rotation and breathing modes, several spin precession modes were identified, which would be specific to optical excitation. The ultrafast, nonthermal, and local excitation of the spin systems by photons would lead to the efficient manipulation of nano-magnetic structures.

  17. The DSS-14 C-band exciter

    NASA Technical Reports Server (NTRS)

    Rowan, D. R.

    1989-01-01

    The development and implementation of a C-band exciter for use with the Block IV Receiver-Exciter Subsystem at Deep Space Station 14 (DSS-14) has been completed. The exciter supplements the standard capabilities of the Block IV system by providing a drive signal for the C-band transmitter while generating coherent translation frequencies for C-band (5-GHz) to S-band (2.2- to 2.3-GHz) Doppler extraction, C-band to L-band (1.6-GHz) zero delay measurements, and a level calibrated L-band test signal. Exciter functions are described, and a general explanation and description of the C-band uplink controller is presented.

  18. The DSS-14 C-band exciter

    NASA Astrophysics Data System (ADS)

    Rowan, D. R.

    1989-05-01

    The development and implementation of a C-band exciter for use with the Block IV Receiver-Exciter Subsystem at Deep Space Station 14 (DSS-14) has been completed. The exciter supplements the standard capabilities of the Block IV system by providing a drive signal for the C-band transmitter while generating coherent translation frequencies for C-band (5-GHz) to S-band (2.2- to 2.3-GHz) Doppler extraction, C-band to L-band (1.6-GHz) zero delay measurements, and a level calibrated L-band test signal. Exciter functions are described, and a general explanation and description of the C-band uplink controller is presented.

  19. Generic two-variable model of excitability

    NASA Astrophysics Data System (ADS)

    Ventura, A. C.; Mindlin, G. B.; Dawson, S. Ponce

    2002-04-01

    We present a simple model that displays all classes of two-dimensional excitable regimes. One of the variables of the model displays the usual spikes observed in excitable systems. Since the model is written in terms of a ``standard'' vector field, it is always possible to fit it to experimental data displaying spikes in an algorithmic way. In fact, we use it to fit a series of membrane potential recordings obtained in the medicinal leech and time series generated with the FitzHugh-Nagumo equations and the excitability model of Eguía et al. [Phys. Rev. E 58, 2636 (1998)]. In each case, we determine the excitability class of the corresponding system.

  20. Acoustics of Excited Jets: A Historical Perspective

    NASA Technical Reports Server (NTRS)

    Brown, Cliffard A.

    2005-01-01

    The idea that a jet may be excited by external forcing is not new. The first published demonstration of a jet responding to external pressure waves occurred in the mid-1800's. It was not, however, until the 1950's, with the advent of commercial jet aircraft, that interest in the subject greatly increased. Researchers first used excited jets to study the structure of the jet and attempt to determine the nature of the noise sources. The jet actuators of the time limited the range (Reynolds and Mach numbers) of jets that could be excited. As the actuators improved, more realistic jets could be studied. This has led to a better understanding of how jet excitation may be used not only as a research tool to understand the flow properties and noise generation process, but also as a method to control jet noise.

  1. Mode Selective Excitation Using Coherent Control Spectroscopy

    SciTech Connect

    Singh, Ajay K.; Konradi, Jakow; Materny, Arnulf; Sarkar, Sisir K.

    2008-11-14

    Femtosecond time-resolved coherent anti-Stokes Raman scattering (fs-CARS) gives access to ultrafast molecular dynamics. However, femtosecond laser pulses are spectrally broad and therefore coherently excite several molecular modes. While the temporal resolution is high, usually no mode-selective excitation is possible. This paper demonstrates the feasibility of selectively exciting specific molecular vibrations in solution phase with shaped fs laser excitation using a feedback-controlled optimization technique guided by an evolutionary algorithm. This approach is also used to obtain molecule-specific CARS spectra from a mixture of different substances. The optimized phase structures of the fs pulses are characterized to get insight into the control process. Possible applications of the spectrum control are discussed.

  2. Broadband single-molecule excitation spectroscopy

    NASA Astrophysics Data System (ADS)

    Piatkowski, Lukasz; Gellings, Esther; van Hulst, Niek F.

    2016-01-01

    Over the past 25 years, single-molecule spectroscopy has developed into a widely used tool in multiple disciplines of science. The diversity of routinely recorded emission spectra does underpin the strength of the single-molecule approach in resolving the heterogeneity and dynamics, otherwise hidden in the ensemble. In early cryogenic studies single molecules were identified by their distinct excitation spectra, yet measuring excitation spectra at room temperature remains challenging. Here we present a broadband Fourier approach that allows rapid recording of excitation spectra of individual molecules under ambient conditions and that is robust against blinking and bleaching. Applying the method we show that the excitation spectra of individual molecules exhibit an extreme distribution of solvatochromic shifts and distinct spectral shapes. Importantly, we demonstrate that the sensitivity and speed of the broadband technique is comparable to that of emission spectroscopy putting both techniques side-by-side in single-molecule spectroscopy.

  3. Fear, excitement, and financial risk-taking.

    PubMed

    Lee, Chan Jean; Andrade, Eduardo B

    2015-01-01

    Can fear trigger risk-taking? In this paper, we assess whether fear can be reinterpreted as a state of excitement as a result of contextual cues and promote, rather than discourage, risk-taking. In a laboratory experiment, the participants' emotional states were induced (fear vs. control), followed by a purportedly unrelated financial task. The task was framed as either a stock market investment or an exciting casino game. Our results showed that incidental fear (vs. control) induced risk-averse behaviour when the task was framed as a stock investment decision. However, fear encouraged risk-taking when the very same task was framed as an exciting casino game. The impact of fear on risk-taking was partially mediated by the excitement felt during the financial task. PMID:24661027

  4. Nonlinear excited waves on the interventricular septum

    NASA Astrophysics Data System (ADS)

    Bekki, Naoaki; Harada, Yoshifumi; Kanai, Hiroshi

    2012-11-01

    Using a novel ultrasonic noninvasive imaging method, we observe some phase singularities in propagating excited waves on a human cardiac interventricular septum (IVS) for a healthy young male. We present a possible physical model explaining one-dimensional dynamics of phase singularities in nonlinearly excited waves on the IVS. We show that at least one of the observed phase singularities in the excited waves on the IVS can be explained by the Bekki-Nozaki hole solution of the complex Ginzburg-Landau equation without any adjustable parameters. We conclude that the complex Ginzburg-Landau equation is such a suitable model for one-dimensional dynamics of cardiac phase singularities in nonlinearly excited waves on the IVS.

  5. Geophysical excitation of nutation and geomagnetic jerks

    NASA Astrophysics Data System (ADS)

    Vondrák, Jan; Ron, Cyril

    2014-05-01

    Recently Zinovy Malkin (2013) proposed that the observed changes of Free Core Nutation parameters (phase, amplitude) might be related to geomagnetic jerks (rapid changes of the secular variations of geomagnetic field). We tested this hypothesis and found that if the numerical integration of Brzezinski broad-band Liouville equations of atmospheric/oceanic excitations is re-initialized at the epochs of geomagnetic jerks, the agreement between the integrated and observed celestial pole offsets is improved significantly. This approach however tacitly assumes that the influence of geomagnetic jerks has a stepwise character, which is physically not acceptable. The present study continues in this effort by introducing a simple continuous excitation function (hypothetically due to geomagnetic jerks). The results of numerical integration of atmospheric/oceanic excitations plus this newly introduced excitation are then compared with the observed celestial pole offsets.

  6. Magnetic Excitation for Spin Vibration Testing

    NASA Technical Reports Server (NTRS)

    Johnson, Dexter; Mehmed, Oral; Brown, Gerald V.

    1997-01-01

    The Dynamic Spin Rig Laboratory (DSRL) at the NASA Lewis Research Center is a facility used for vibration testing of structures under spinning conditions. The current actuators used for excitation are electromagnetic shakers which are configured to apply torque to the rig's vertical rotor. The rotor is supported radially and axially by conventional bearings. Current operation is limited in rotational speed, excitation capability, and test duration. In an effort to enhance its capabilities, the rig has been initially equipped with a radial magnetic bearing which provides complementary excitation and shaft support. The new magnetic feature has been used in actual blade vibration tests and its performance has been favorable. Due to the success of this initial modification further enhancements are planned which include making the system fully magnetically supported. This paper reports on this comprehensive effort to upgrade the DSRL with an emphasis on the new magnetic excitation capability.

  7. Faraday waves under time-reversed excitation.

    PubMed

    Pietschmann, Dirk; Stannarius, Ralf; Wagner, Christian; John, Thomas

    2013-03-01

    Do parametrically driven systems distinguish periodic excitations that are time mirrors of each other? Faraday waves in a Newtonian fluid are studied under excitation with superimposed harmonic wave forms. We demonstrate that the threshold parameters for the stability of the ground state are insensitive to a time inversion of the driving function. This is a peculiarity of some dynamic systems. The Faraday system shares this property with standard electroconvection in nematic liquid crystals [J. Heuer et al., Phys. Rev. E 78, 036218 (2008)]. In general, time inversion of the excitation affects the asymptotic stability of a parametrically driven system, even when it is described by linear ordinary differential equations. Obviously, the observed symmetry has to be attributed to the particular structure of the underlying differential equation system. The pattern selection of the Faraday waves above threshold, on the other hand, discriminates between time-mirrored excitation functions. PMID:23496716

  8. Plasmoelectronics: coupling plasmonic excitation with electron flow.

    PubMed

    Warren, Scott C; Walker, David A; Grzybowski, Bartosz A

    2012-06-19

    Explorations of the coupling of light and charge via localized surface plasmons have led to the discovery that plasmonic excitation can influence macroscopic flows of charge and, conversely, that charging events can change the plasmonic excitation. We discuss recent theory and experiments in the emerging field of plasmoelectronics, with particular emphasis on the application of these materials to challenges in nanotechnology, energy use, and sensing. PMID:22385329

  9. Fast pulsed excitation wiggler or undulator

    DOEpatents

    van Steenbergen, Arie

    1990-01-01

    A fast pulsed excitation, electromagnetic undulator or wiggler, employing geometrically alternating substacks of thin laminations of ferromagnetic material, together with a single turn current loop excitation of the composite assembly, of such shape and configuration that intense, spatially alternating, magnetic fields are generated; for use as a pulsed mode undulator or wiggler radiator, for use in a Free Electron Laser (FEL) type radiation source or, for use in an Inverse Free Electron Laser (IFEL) charged particle accelerator.

  10. Electron impact vibrational excitation of methyl chloride

    NASA Astrophysics Data System (ADS)

    Sakaamini, Ahmad; Hargreaves, Leigh; Khakoo, Murtadha

    2016-05-01

    Low energy differential cross sections and excitation functions for vibrational excitation of CH3 Cl are presented for five vibrational features in the electron energy loss spectrum of this molecule. Electron energies range from 1 eV to 15 eV and scattering angles from 10o to 125o. Results will be compared to existing data for CH3 Cl in the literature. Funded by a NSF-AMOP-RUI Grant.

  11. Oscillatory traveling waves in excitable media

    SciTech Connect

    Zemskov, E. P. Loskutov, A. Yu.

    2008-08-15

    A new type of waves in an excitable medium, characterized by oscillatory profile, is described. The excitable medium is modeled by a two-component activator-inhibitor system. Reaction-diffusion systems with diagonal and cross diffusion are examined. As an example, a front (kink) represented by a heteroclinic orbit in the phase space is considered. The wave shape and velocity are analyzed with the use of exact analytical solutions for wave profiles.

  12. Adjustable, Broadband, Selective Excitation with Uniform Phase

    NASA Astrophysics Data System (ADS)

    Cano, Kristin E.; Smith, Mari A.; Shaka, A. J.

    2002-03-01

    An advance in the problem of achieving broadband, selective, and uniform-phase excitation in NMR spectroscopy of liquids is outlined. Broadband means that, neglecting relaxation, any frequency bandwidth may be excited even when the available radiofrequency (RF) field strength is strictly limited. Selective means that sharp transition edges can be created between pure-phase excitation and no excitation at all. Uniform phase means that, neglecting spin-spin coupling, all resonance lines have nearly the same phase. Conventional uniform-phase excitation pulses (e.g., E-BURP), mostly based on amplitude modulation of the RF field, are not broadband: they have an achievable bandwidth that is strictly limited by the peak power available. Other compensated pulses based on adiabatic half-passage, like BIR-4, are not selective. By contrast, inversion pulses based on adiabatic fast passage can be broadband (and selective) in the sense above. The advance outlined is a way to reformulate these frequency modulated (FM) pulses for excitation, rather than just inversion.

  13. Adjustable, broadband, selective excitation with uniform phase.

    PubMed

    Cano, Kristin E; Smith, Mari A; Shaka, A J

    2002-03-01

    An advance in the problem of achieving broadband, selective, and uniform-phase excitation in NMR spectroscopy of liquids is outlined. Broadband means that, neglecting relaxation, any frequency bandwidth may be excited even when the available radiofrequency (RF) field strength is strictly limited. Selective means that sharp transition edges can be created between pure-phase excitation and no excitation at all. Uniform phase means that, neglecting spin-spin coupling, all resonance lines have nearly the same phase. Conventional uniform-phase excitation pulses (e.g., E-BURP), mostly based on amplitude modulation of the RF field, are not broadband: they have an achievable bandwidth that is strictly limited by the peak power available. Other compensated pulses based on adiabatic half-passage, like BIR-4, are not selective. By contrast, inversion pulses based on adiabatic fast passage can be broadband (and selective) in the sense above. The advance outlined is a way to reformulate these frequency modulated (FM) pulses for excitation, rather than just inversion. PMID:11945042

  14. Recombination and collisionally excited Balmer lines

    NASA Astrophysics Data System (ADS)

    Raga, A. C.; Castellanos-Ramírez, A.; Esquivel, A.; Rodríguez-González, A.; Velázquez, P. F.

    2015-10-01

    We present a model for the statistical equilibrium of the levels of H, considering recombinations to excited levels, collisional excitations up from the ground state and spontaneous radiative transitions. This problem has a simple "cascade matrix" solution, describing a cascade of downwards spontaneous transitions fed by both recombinations and collisional excitations. The resulting predicted Balmer line ratios show a transition between a low temperature and a high temperature regime (dominated by recombinations and by collisional excitations, respectively), both with only a weak line ratio vs. temperature dependence. This clear characteristic allows a direct observational identification of regions in which the Balmer lines are either recombination or collisionally excited transitions. We find that for a gas in coronal ionization equilibrium the Halpha and Hbeta lines are collisionally excited for all temperatures. In order to have recombination Halpha and Hbeta it is necessary to have higher ionization fractions of H than the ones obtained from coronal equilibrium (e.g., such as the ones found in a photoionized gas).

  15. Electron excitation from ground state to first excited state: Bohmian mechanics method

    NASA Astrophysics Data System (ADS)

    Yang, Song; Shuang, Zhao; Fu-Ming, Guo; Yu-Jun, Yang; Su-Yu, Li

    2016-03-01

    The excitation process of electrons from the ground state to the first excited state via the resonant laser pulse is investigated by the Bohmian mechanics method. It is found that the Bohmian particles far away from the nucleus are easier to be excited and are excited firstly, while the Bohmian particles in the ground state is subject to a strong quantum force at a certain moment, being excited to the first excited state instantaneously. A detailed analysis for one of the trajectories is made, and finally we present the space and energy distribution of 2000 Bohmian particles at several typical instants and analyze their dynamical process at these moments. Project supported by the Doctoral Research Start-up Funding of Northeast Dianli University, China (Grant No. BSJXM-201332), the National Natural Science Foundation of China (Grant Nos. 11547114, 11534004, 11474129, 11274141, 11447192, and 11304116), and the Graduate Innovation Fund of Jilin University, China (Grant No. 2015091).

  16. Convoy electron emission following ionization of highly-charged ions excited by resonant coherent excitation

    NASA Astrophysics Data System (ADS)

    Suda, S.; Nakano, Y.; Metoki, K.; Shindo, T.; Ohtsuki, S.; Azuma, T.; Hatakeyama, A.; Komaki, K.; Nakai, Y.; Takada, E.; Murakami, T.

    2012-11-01

    Projectile ionization of highly-charged Ar and Fe ions in the excited states passing relativistically fast through a thin crystalline foil was experimentally studied. We selectively controlled the population of the excited states of the projectiles, and their alignment by choosing a specific m-state through three-dimensional resonant coherent excitation technique by periodical electric fields in a crystalline. We measured energy-differential spectra of electron emission released from projectiles at zero degree. Under the resonance condition, we found an evident enhancement of the convoy electron yield, which reflects the electron momentum distribution of the initial bound state of the excited ions.

  17. Tailoring Dye-sensitized Upconversion Nanoparticles Excitation Bands towards Excitation Wavelength Selective Imaging

    PubMed Central

    Wu, Xiang; Lee, Hyungseok; Bilsel, Osman; Zhang, Yuanwei; Li, Zhanjun; Chen, Teresa; Liu, Yi; Duan, Chunying; Shen, Jie; Punjabi, Amol; Han, Gang

    2015-01-01

    One of key roadblocks in UCNP development is its extremely limited choices of excitation wavelengths. We report a generic design to program UCNPs to possess highly tunable dye characteristic excitation bands. Using such distinctive properties, we were able to develop a new excitation wavelength selective security imaging. This work unleashed the greater freedom of the excitation wavelengths of the upconversion nanoparticles and we believe it is a game-changer in the field and this method will enable numerous applications that are currently limited by existing UCNPs. PMID:26499208

  18. Tailoring dye-sensitized upconversion nanoparticle excitation bands towards excitation wavelength selective imaging

    DOE PAGESBeta

    Wu, Xiang; Lee, Hyungseok; Bilsel, Osman; Zhang, Yuanwei; Li, Zhanjun; Chen, Teresa; Liu, Yi; Duan, Chunying; Shen, Jie; Punjabi, Amol; et al

    2015-01-01

    One of the key roadblocks in UCNP development is its extremely limited choices of excitation wavelengths. We report a generic design to program UCNPs to possess highly tunable dye characteristic excitation bands. Using such distinctive properties, we were able to develop a new excitation wavelength selective security imaging. Finally, this work unleashed the greater freedom of the excitation wavelengths of the upconversion nanoparticles and we believe it is a game-changer in the field and this method will enable numerous applications that are currently limited by existing UCNPs.

  19. Rovibrational spectroscopy of CCl{sub 4}

    SciTech Connect

    Xu, Songlin; McDowell, R.S.; Sharpe, S.W.

    1995-12-31

    The Fermi-resonating bands v{sub 3} (799 cm{sup -1}) and v{sub 1} + v{sub 4} (774 cm{sup -1}) of C{sup 35}Cl{sub 4} have been recorded using an FTIR spectrometer and static cell, and a tunable diode laser with a supersonically-cooled expansion. For v{sub 3}, quantum assignments were made for individual tetrahedrally-split transitions from P(20) to R(24) and for the partially-resolved Q branch. For v{sub 1} + v{sub 4} a scalar fit was made to the P(38)-R(56) frequencies. In both cases the spectroscopic and molecular constants were derived. Some rather unexpected results from these analyses were clarified with FTIR spectra of the v{sub 4} fundamental at 315 cm{sup -1}. The Coriolis constants {zeta}{sub 3} = 0.622 and {zeta}4{prime} = -0.143 (obtained from v{sub 1} + v{sub 4}), though satisfying the sum rule, are perturbed by the Fermi resonance, and are inconsistent with intramolecular force fields previously reported based on isotope shifts in matrix spectra. The true Coriolis constant {zeta}4 = -0.38, obtained from the unperturbed v{sub 4} band, agrees well with these force fields, and with our own measurements of the {sup 35}Cl-{sup 37}Cl isotope shifts in v{sub 4}. Certain systematics in the Coriolis constants of tetrahedral molecules will be discussed.

  20. Rovibrational Spectroscopy of C 35Cl 4

    NASA Astrophysics Data System (ADS)

    Xu, S. L.; Mcdowell, R. S.; Sharpe, S. W.; Krohn, B. J.

    1995-10-01

    High-resolution rotationally resolved infrared spectra of the spherical-top rotor C 35Cl 4 (in samples of natural isotopic composition) were obtained both in static cells by FTIR spectroscopy (ν 4, ν 1 + ν 4) and in a supersonically cooled expansion with tunable diode lasers (ν 3). For the ν 3 fundamental at 799 cm -1, quantum assignments were made for individual transitions from P(20) to R(24), and the partially resolved Q branch was matched with synthesized spectra. The bands ν 4 (316 cm -1) and ν 1 + ν 4 (774 cm -1) exhibit much reduced manifold splitting, and scalar fits were made to the R(24)- R(70) and P(38)- R(56) frequencies, respectively. The ν 3/(ν 1 + ν 4) Fermi dyad yields Coriolis constants ζ 3 = 0.621 and ζ' 4 = -0.145 that satisfy the harmonic sum rule, but are perturbed by the Fermi resonance and are inconsistent with intramolecular force fields previously reported based on isotope shifts in matrix spectra. The true bending-mode Coriolis constant ζ 4 = -0.414, obtained from analysis of the isolated and unperturbed ν 4 band, agrees well with the isotope shifts. CCl 4 and other tetrahedral XY4 molecules are shown to vibrate according to a simple vector-displacement normal-mode model for which ζ 3 ≈ 4/[3( mx/ my) + 4].