Science.gov

Sample records for near-threshold rovibrational excitation

  1. 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.

  2. 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.

  3. 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

  4. 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.

  5. Ro-Vibrational Collisional Excitation Database: BASECOL - http://www.obspm.fr/basecol

    NASA Astrophysics Data System (ADS)

    Dubernet, Marie-Lise; Grosjean, Alain; Flower, David; Roueff, Evelyne; Daniel, Fabien; Moreau, Nicolas; Debray, Bernard

    2006-01-01

    The BASECOL database is presented. The 2004 Version contains bibliographical and numerical data on collisional ro-vibrational excitation of molecules by H, He and H2. It provides collisional rotational and rovibrational excitation rate coefficients for molecules of astrophysical interest, the molecular energy levels and a complete description of the chain of errors. It gives information on current calculations and is designed as a reference database to be used by both astrophysicists and physicists.

  6. 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.

  7. Ro-vibrational Collisional Excitation Database: BASECOL - http://www.obspm.fr/basecol

    NASA Astrophysics Data System (ADS)

    Dubernet, M. L.; Cernicharo, J.; Daniel, F.; Debray, B.; Faure, A.; Feautrier, N.; Flower, D.; Grosjean, A.; Roueff, E.; Spielfiedel, A.; Stoecklin, T.; Valiron, P.

    2004-12-01

    Numerical and bibliographical Databases in Atomic and Molecular Physics are essential for both the modelling of various astrophysical media and the interpretation of astrophysical spectra provided by ground or space-based telescopes. We will present the current status of a numerical and bibliographical database concerning collisional ro-vibrational excitation rate coefficients of molecules (basecol.obs-besancon.fr). This is part of a EU effort towards the scientific preparation of the HIFI instrument of the Herschel Space Observatory (HSO) and ALMA. An identification of needs for data on collisional ro-vibrational excitation of molecules has been specified in a recent report. These first steps have triggered different groups to carry out calculations on collisional ro-vibrational excitation of molecules and to build a related bibliographic and numerical database. This database, called BASECOL is devoted to collisional ro-vibrational excitation of molecules by colliders such as atom, ion, molecule or electron. We have constituted a international working group of molecular physicists involved in the calculations of ro-vibrational cross-sections, in order to ensure the continuity and the quality of the database. We are primarily focusing on collisional systems of interest for various astrophysical media. The database is composed of several parts : a bibliographic database (papers are read and associated to very precise keywords), calculated collisional rates or cross-sections, information on the molecular data used in the cross section calculations, various information on ro-vibrational excitation of molecules. For the systems of astrophysical interest, we will provide full information on the chain of errors of the data and give some recommendations. We will improve and enlarge the content of the bibliographic database and provide more collisional rates. Access is currently available via a classical WEB interface with an interactive query page for the bibliographic

  8. Excitation function shape and neutron spectrum of the 7Li(p ,n )7Be reaction near threshold

    NASA Astrophysics Data System (ADS)

    Martín-Hernández, Guido; Mastinu, Pierfrancesco; Maggiore, Mario; Pranovi, Lorenzo; Prete, Gianfranco; Praena, Javier; Capote-Noy, Roberto; Gramegna, Fabiana; Lombardi, Augusto; Maran, Luca; Scian, Carlo; Munaron, Enrico

    2016-09-01

    The forward-emitted low energy tail of the neutron spectrum generated by the 7Li(p ,n )7Be reaction on a thick target at a proton energy of 1893.6 keV was measured by time-of-flight spectroscopy. The measurement was performed at BELINA (Beam Line for Nuclear Astrophysics) of the Laboratori Nazionali di Legnaro. Using the reaction kinematics and the proton on lithium stopping power the shape of the excitation function is calculated from the measured neutron spectrum. Good agreement with two reported measurements was found. Our data, along with the previous measurements, are well reproduced by the Breit-Wigner single-resonance formula for s -wave particles. The differential yield of the reaction is calculated and the widely used neutron spectrum at a proton energy of 1912 keV was reproduced. Possible causes regarding part of the 6.5% discrepancy between the 197Au(n ,γ ) cross section measured at this energy by Ratynski and Kappeler [Phys. Rev. C 37, 595 (1988), 10.1103/PhysRevC.37.595] and the one obtained using the Evaluated Nuclear Data File version B-VII.1 are given.

  9. 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.

  10. Double Photoionization Near Threshold

    NASA Technical Reports Server (NTRS)

    Wehlitz, Ralf

    2007-01-01

    The threshold region of the double-photoionization cross section is of particular interest because both ejected electrons move slowly in the Coulomb field of the residual ion. Near threshold both electrons have time to interact with each other and with the residual ion. Also, different theoretical models compete to describe the double-photoionization cross section in the threshold region. We have investigated that cross section for lithium and beryllium and have analyzed our data with respect to the latest results in the Coulomb-dipole theory. We find that our data support the idea of a Coulomb-dipole interaction.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. Charge asymmetry in rovibrationally excited HD{sup +} determined using explicitly correlated all-particle Gaussian functions

    SciTech Connect

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

    2013-11-28

    Very accurate non-Born-Oppenheimer quantum-mechanical calculations are performed to determine the average values of the interparticle distances and the proton-deuteron density function for the rovibrationally excited HD{sup +} ion. The states corresponding to excitations to all bound vibrational states (v = 0, …, 22) and simultaneously excited to the first excited rotational state (N = 1) are considered. To describe each state up to 8000 explicitly correlated all-particle Gaussian functions are used. The nonlinear parameters of the Gaussians are variationally optimized using a procedure that employs the analytical energy gradient determined with respect to these parameters. The results show an increasing asymmetry in the electron distribution with the vibrational excitation as the electron density shifts towards deuteron and away from the proton.

  17. 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.

  18. Near threshold Cl(-)·CH3I photodetachment: apparent 2P1/2 channel suppression and enhanced 2P3/2 channel vibrational excitation.

    PubMed

    Van Duzor, Matthew; Mbaiwa, Foster; Lasinski, Joshua; Dao, Diep; Holtgrewe, Nicholas; Mabbs, Richard

    2011-05-14

    Cl(-)·CH(3)I cluster anion photoelectron images are recorded over a range of detachment wavelengths in the immediate post threshold region. The photoelectron spectral features fall into two categories. A number of weak, photon energy dependent transitions are observed and attributed to atomic anion fragmentation products. Several more intense, higher electron binding energy transitions result from single photon cluster anion detachment. Comparison with I(-)·CH(3)I suggests that the detachment process is more complicated for Cl(-)·CH(3)I. The single photon transition spacing is consistent with CH(3)I ν(3) mode excitation, but the two distinct vibronic bands of I(-)·CH(3)I detachment are not easily distinguished in the Cl(-)·CH(3)I spectra. Similarly, while the spectral intensities for both cluster anions show non-Franck Condon behavior, the level of vibrational excitation appears greater for Cl(-)·CH(3)I detachment. These observations are discussed in terms of low lying electronic states of CH(3)I along the C-I coordinate, and the influence of the CH(3)I moiety on the neutral halogen atom states.

  19. Near threshold Cl-.CH3I photodetachment: Apparent 2P1/2 channel suppression and enhanced 2P3/2 channel vibrational excitation

    NASA Astrophysics Data System (ADS)

    Van Duzor, Matthew; Mbaiwa, Foster; Lasinski, Joshua; Dao, Diep; Holtgrewe, Nicholas; Mabbs, Richard

    2011-05-01

    Cl-.CH3I cluster anion photoelectron images are recorded over a range of detachment wavelengths in the immediate post threshold region. The photoelectron spectral features fall into two categories. A number of weak, photon energy dependent transitions are observed and attributed to atomic anion fragmentation products. Several more intense, higher electron binding energy transitions result from single photon cluster anion detachment. Comparison with I-.CH3I suggests that the detachment process is more complicated for Cl-.CH3I. The single photon transition spacing is consistent with CH3I ν3 mode excitation, but the two distinct vibronic bands of I-.CH3I detachment are not easily distinguished in the Cl-.CH3I spectra. Similarly, while the spectral intensities for both cluster anions show non-Franck Condon behavior, the level of vibrational excitation appears greater for Cl-.CH3I detachment. These observations are discussed in terms of low lying electronic states of CH3I along the C-I coordinate, and the influence of the CH3I moiety on the neutral halogen atom states.

  20. Absolute cross sections for near-threshold electron-impact excitation of the 2s 2S-->2p 2P transition in C3+

    NASA Astrophysics Data System (ADS)

    Bannister, M. E.; Chung, Y.-S.; Djurić, 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 2S-->2p 2P transition in C3+ 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. 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 51, 2162 (1995)]. The present measurements are also in good agreement with unitarized Coulomb-Born and close-coupling calculations.

  1. Theoretical vibrational-excitation cross sections and rate coefficients for electron-impact resonant collisions involving rovibrationally excited N2 and NO molecules

    NASA Astrophysics Data System (ADS)

    Laporta, V.; Celiberto, R.; Wadehra, J. M.

    2012-10-01

    Electron-impact vibrational-excitation cross sections, involving rovibrationally excited N2 and NO molecules, are calculated for collisions occurring through the nitrogen resonant electronic state N_2^-(X\\,^2\\!\\Pi_g) , and the three resonant states of nitric oxide NO-(3Σ-, 1Δ, 1Σ+). Complete sets of cross sections have been obtained for all possible transitions involving 68 vibrational levels of N_2(X\\,{}^1\\!\\Sigma_g^+) and 55 levels of NO(X 2Π), for incident electron energy between 0.1 and 10 eV. In order to study the rotational motion in the resonant processes, cross sections have also been computed for rotationally elastic transitions characterized by the rotational quantum number J running from 0 to 150. The calculations are performed within the framework of the local complex potential model, using potential energies and widths optimized to reproduce the experimental cross sections available in the literature. Rate coefficients are calculated for transitions between all vibrational levels by assuming a Maxwellian electron energy distribution function in the temperature range from 0.1 to 100 eV. All numerical data are available at http://users.ba.cnr.it/imip/cscpal38/phys4entry/database.html

  2. Photoproduction of the phi (1020) near threshold

    SciTech Connect

    D.J. Tedeschi; M. Huertas

    2000-05-12

    Photoproduction of phi mesons at photon energies below 2 GeV were measured at the CLAS detector in Hall B of Thomas Jefferson National Accelerator Facility. Preliminary differential cross sections are reported from the proton near threshold. The measurement are extended to the region in the variable t where production mechanisms beyond that of diffraction are expected to become significant.

  3. Heavy quark masses from production near threshold

    NASA Astrophysics Data System (ADS)

    Maier, Andreas

    2016-08-01

    In this paper, we review the precision determination of the bottom and top quark masses from the total pair-production cross-section near threshold. The theory prediction of the cross-section includes QCD corrections up to third-order. We further discuss the combined impact of Higgs corrections, the QED Coulomb potential, non-resonant production, and P-wave production on the extraction of top quark properties.

  4. 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.

  5. 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.

  6. Ellipticity of near-threshold harmonics from stretched molecules.

    PubMed

    Li, Weiyan; Dong, Fulong; Yu, Shujuan; Wang, Shang; Yang, Shiping; Chen, Yanjun

    2015-11-30

    We study the ellipticity of near-threshold harmonics (NTH) from aligned molecules with large internuclear distances numerically and analytically. The calculated harmonic spectra show a broad plateau for NTH which is several orders of magnitude higher than that for high-order harmonics. In particular, the NTH plateau shows high ellipticity at small and intermediate orientation angles. Our analyses reveal that the main contributions to the NTH plateau come from the transition of the electron from continuum states to these two lowest bound states of the system, which are strongly coupled together by the laser field. Besides continuum states, higher excited states also play a role in the NTH plateau, resulting in a large phase difference between parallel and perpendicular harmonics and accordingly high ellipticity of the NTH plateau. The NTH plateau with high intensity and large ellipticity provides a promising manner for generating strong elliptically-polarized extreme-ultraviolet (EUV) pulses. PMID:26698731

  7. 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}

  8. Near Threshold Coincident Electrofission of Uranium -238.

    NASA Astrophysics Data System (ADS)

    Dowell, David Harry

    Using the 100% duty cycle electron beam from the University of Illinois MUSL-2 accelerator, inelastic electron scattering form factors have been measured in coincidence with the fission decay of ('238)U. Data was taken at effective elastic momentum transfers of .36, .41 .45 and .59 fm(' -1) and electron-fission fragment angular correlations were measured perpendicular to and along the momentum transfer axis. The beam energies used were 67.11, 56.91 and 46.49 MeV, with the outgoing electron detected at 60(DEGREES) and 80(DEGREES), relative to the beam direction. The electron energy resolution was .1% and the form factors were measured for excitation energies from 2 to 12 MeV. Thin films of scintillator plastic (.5 mg/cm('2)) were used to detect the fission fragments from a 1 mg/cm('2) UF(,4) target evaporated onto a .240 mg/cm('2) aluminum backing. A prominent, anisotropic threshold peak is seen in the coincident form factors. An analysis of the q-dependence of the data and of the angular correlation indicates the observed strength is E2. Fission threshold for this E2 strength is about 5.7 MeV as compared with 6 MeV for E1 decays. The peak itself is due to the onset of neutron competition at 6.15 MeV. The threshold region, when analyzed using a Gaussian K-distribution to describe the statistical density of K -states near the fission barrier, exhibits a step-like change in the value of K(,0)('2) at .7 MeV above threshold. This indicates a possible energy gap in the E2 transition states. The decay is isotropic above 7.5 MeV excitation energy. From 7 to 11.7 MeV, the distribution of E2/EO strength is relatively flat with the total strength in this region exhausting approximately 10% of an energy weighted sum rule. A comparison with hadron scattering experiments suggests that some of the strength near 11.5 MeV is due to the fission decay of the giant monopole resonance with a fission probability similar to that of E2 transitions.

  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. Practical Parametrization for Line Shapes of Near-Threshold States

    NASA Astrophysics Data System (ADS)

    Hanhart, C.; Kalashnikova, Yu. S.; Matuschek, P.; Mizuk, R. V.; Nefediev, A. V.; Wang, Q.

    2015-11-01

    Numerous quarkonium(like) states lying near S -wave thresholds are observed experimentally. We propose a self-consistent approach to these near-threshold states compatible with unitarity and analyticity. The underlying coupled-channel system includes a bare pole and an arbitrary number of elastic and inelastic channels treated fully nonperturbatively. The resulting analytical parametrization is ideally suited for a combined analysis of the data available in various channels that is exemplified by an excellent overall description of the data for the charged Zb(10610 ) and Zb(10650 ) states.

  12. Practical Parametrization for Line Shapes of Near-Threshold States.

    PubMed

    Hanhart, C; Kalashnikova, Yu S; Matuschek, P; Mizuk, R V; Nefediev, A V; Wang, Q

    2015-11-13

    Numerous quarkonium(like) states lying near S-wave thresholds are observed experimentally. We propose a self-consistent approach to these near-threshold states compatible with unitarity and analyticity. The underlying coupled-channel system includes a bare pole and an arbitrary number of elastic and inelastic channels treated fully nonperturbatively. The resulting analytical parametrization is ideally suited for a combined analysis of the data available in various channels that is exemplified by an excellent overall description of the data for the charged Z(b)(10610) and Z(b)(10650) states. PMID:26613432

  13. 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}}.

  14. 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

  15. Near threshold fatigue crack growth in ultrafinegrained copper

    NASA Astrophysics Data System (ADS)

    Arzaghi, M.; Fintová, S.; Sarrazin-Baudoux, C.; Kunz, L.; Petit, J.

    2014-08-01

    The near threshold fatigue crack growth in ultrafine-grained (UFG) copper at room temperature was studied in comparison to conventional coarse-grained (CG) copper. The fatigue crack growth rates da/dN in UFG copper were enhanced at ΔK <= 7 MPa√m compared to the CG material. The crack closure shielding, as evaluated using the compliance variation technique, was shown to explain these differences. The effective stress intensity factor amplitude AKeff appears to be the same driving force in both materials. Tests performed in high vacuum on UFG copper demonstrate the existence of a huge effect of environment with growth rates higher of about two orders of magnitude in air compared to high vacuum. This environmental effect on the crack path and the related microstructure is discussed on the basis of fractography observations performed using scanning electron microscope and completed with field emission scanning electron microscope combined with the focused ion beam technique.

  16. 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.

  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. 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

  19. 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.

  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. 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

  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. 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.

  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. 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.

  7. Photoion Auger-electron coincidence measurements near threshold

    SciTech Connect

    Levin, J.C.; Biedermann, C.; Keller, N.; Liljeby, L.; Short, R.T.; Sellin, I.A. . Dept. of Physics Oak Ridge National Lab., TN ); Lindle, D.W. , Gaithersburg, MD )

    1990-01-01

    The vacancy cascade which fills an atomic inner-shell hole is a complex process which can proceed by a variety of paths, often resulting in a broad distribution of photoion charge states. We have measured simplified argon photoion charge distributions by requiring a coincidence with a K-LL or K-LM Auger electron, following K excitation with synchrotron radiation, as a function of photon energy, and report here in detail the argon charge distributions coincident with K-L{sub 1}L{sub 23} Auger electrons. The distributions exhibit a much more pronounced photon-energy dependence than do the more complicated non-coincident spectra. Resonant excitation of the K electron to np levels, shakeoff of these np electrons by subsequent decay processes, double-Auger decay, and recapture of the K photoelectron through postcollision interaction occur with significant probability. 17 refs.

  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. 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.

  10. 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.

  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. Contribution of near threshold states to dielectronic recombination in recombining plasma with Li-like Al ions

    NASA Astrophysics Data System (ADS)

    Stancalie, V.

    2012-05-01

    The dielectronic recombination of Li-like into Be-like aluminum ions, in laser-produced plasmas with Li-like ions, is re-visited with respect to the contribution of near-threshold states. Results are shown for recombining laser-produced plasma regime. The relativistic Dirac R-matrix calculation is performed to output resonance energy levels and rates. The target energies, and orbitals, are calculated with the extended average level multi-configurational Dirac-Fock method in the general-purpose relativistic atomic structure package (GRASP), while for determining the plasma population densities distribution over the excited Rydberg states, the Atomic Data Analysis System (ADAS) package programs is used.

  13. Revisiting the (7)Li(p,n)(7)Be reaction near threshold.

    PubMed

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

    2014-06-01

    In this work we review all the available experimental neutron data for the (7)Li(p,n) reaction near threshold which is necessary to obtain an accurate source model for Monte Carlo simulations in Boron Neutron Capture Therapy. Scattered published experimental results such as cross sections, differential neutron yields and total yields were collected and analyzed, exploring the sensitivity of the fitting parameters to the different possible variables and deriving a consistent working set of parameters to evaluate the neutron source near threshold.

  14. Application of a VMI spectrometer to near-threshold photoionization with synchrotron radiation

    NASA Astrophysics Data System (ADS)

    O'Keeffe, P.; Bolognesi, P.; Mihelic, A.; Richter, R.; Moise, A.; Ovcharenko, E.; King, G. C.; Avaldi, L.

    2011-04-01

    A new developed velocity map imaging spectrometer has been used to study the photoionization of atoms near threshold. The application of the spectrometer to the measurement of the angular distributions of the photoelectrons emitted in the photoionization of the Ne 2p3/2 state between the 2p spin orbit thresholds and of polarised Ne atoms are presented.

  15. Exclusive near threshold two-pion production with the MOMO experiment at COSY

    NASA Astrophysics Data System (ADS)

    Bavink, S.; Bellemann, F.; Berg, A.; Bisplinghoff, J.; Bohlscheid, G.; Ernst, J.; Henrich, C.; Hinterberger, F.; Ibald, R.; Jahn, R.; Jarczyk, L.; Joosten, R.; Kozela, A.; Machner, H.; Magiera, A.; Maschuw, R.; Mayer-Kuckuk, T.; Mertler, G.; Munkel, J.; Neumann-Cosel, P. v.; Rosendaal, D.; Rossen, P. v.; Schnitker, H.; Scho, K.; Smyrski, J.; Strzalkowski, A.; Tölle, R.; Wurzinger, R.

    1997-05-01

    Near threshold two pion production via the reaction pd→3Heπ+π- was measured kinematically complete with the MOMO experiment at COSY. A remarkable deviation of the obtained two pion invariant mass spectra from phase space as well as a predominant sidewise and back to back emission of the two mesons was observed.

  16. Exclusive near threshold two-pion production with the MOMO experiment at COSY

    NASA Astrophysics Data System (ADS)

    Bavink, S.; Bellemann, F.; Berg, A.; Bisplinghoff, J.; Bohlscheid, G.; Ernst, J.; Henrich, C.; Hinterberger, F.; Ibald, R.; Jahn, R.; Jarczyk, L.; Joosten, R.; Kozela, A.; Machner, H.; Magiera, A.; Maschuw, R.; Mayer-Kuckuk, T.; Mertler, G.; Munkel, J.; Neumann-Cosel, P. v.; Rosendaal, D.; Rossen, P. v.; Schnitker, H.; Scho, K.; Smyrski, J.; Strzalkowski, A.; Tölle, R.; Wurzinger, R.

    1998-03-01

    Near threshold two pion production via the reaction pd → 3Heπ +π - was measured kinematically complete with the MOMO experiment at COSY. A remarkable deviation of the obtained two pion invariant mass spectra from phase space as well as a predominant back to back and sidewise emission of the two pions was observed.

  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. 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.

  20. Effect of Near-Threshold Ionization on Electron Attachment in Gaseous Dielectrics

    NASA Astrophysics Data System (ADS)

    Sugawara, Hirotake; Ishigaki, Takuya; Hirochi, Yuuki; Sakai, Yosuke

    2004-11-01

    It has been predicted that near-threshold ionization (NTI) in a gaseous dielectric inhibits the development of electron avalanche when the gaseous dielectric has a sufficient capability for low-energy electron attachment. The NTI leaves little energy for the primary and secondary electrons involved in the ionization; thus, both electrons can be captured by dielectric gas molecules without further ionization. A computational estimation indicates that this process can occur in SF6.

  1. 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.

  2. Nonequilibrium rovibrational energy distributions of hydrogen isotopologues in an expanding plasma jet.

    PubMed

    Gabriel, O; van den Dungen, J J A; Schram, D C; Engeln, R

    2010-03-14

    State resolved densities of high rovibrationally excited hydrogen isotopologues H(2), HD, and D(2) in the electronic ground state have been measured in a supersonically expanding plasma jet. The obtained state distributions differ substantially from thermal equilibrium. Moreover, the distributions are not the same for H(2), HD, and D(2) indicating different formation and relaxation rates for each isotopologue. Mechanisms for this deviation from a Boltzmann distribution are given and compared to hydrogen reactions in other environments. The difference between the measured highest occupied rovibrational states in H(2), HD, and D(2) is ascribed to an isotope effect in the dissociation process.

  3. 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.

  4. 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.

  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. 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.

  7. Near-threshold fatigue crack growth in 8090 Al-Li alloy

    SciTech Connect

    Wu, X.J.; Wallace, W.; Koul, A.K.; Raizenne, M.D.

    1995-11-01

    Near-threshold fatigue crack growth was studied in 8090-T8771 Al-Li alloy tested in moist laboratory air. The testing was conducted using (1) the ASTM E-647 load-shedding procedure, (2) a power-law load-shedding procedure, and (3) a constant-amplitude (CA) loading procedure. Crack closure in the three procedures was analyzed. In reconciling fatigue crack growth rates (FCGRs) with different crack closure levels under identical testing parameters, the conventional {Delta}K{sub eff} (=K{sub max} {minus} K{sub op}) fails to correlate the test data and the modified {Delta}K{sub eff} (=K{sub max} {minus} {chi}K{sub op}, where {chi} is the shielding factor, defined by an energy approach) is proven to be the true crack driving force. A parallel slip-rupture model is proposed to describe the mechanism of near-threshold fatigue crack growth in this ally. The model explains the mode transition from crystallographic slip band cracking (SBC) to subgrain boundary cracking (SGC)/brittle fracture (BF) in terms of microstructure-environment synergy. The transition is related to the material`s short-transverse grain size.

  8. Near-threshold fatigue crack growth in 8090 Al-Li alloy

    NASA Astrophysics Data System (ADS)

    Wu, X. J.; Wallace, W.; Koul, A. K.; Raizenne, M. D.

    1995-11-01

    Near-threshold fatigue crack growth was studied in 8090-T8771 Al-Li alloy tested in moist laboratory air. The testing was conducted using (1) the ASTM E-647 load-shedding procedure, (2) a power-law load-shedding procedure, and (3) a constant-amplitude (CA) loading procedure. Crack closure in the three procedures was analyzed. In reconciling fatigue crack growth rates (FCGRs) with different crack closure levels under identical testing parameters, the conventional Δ K eff (= K max — K op) fails to correlate the test data and the modified Δ K eff (= K max - χKop, where χ is the shielding factor, defined by an energy approach) is proven to be the true crack driving force. A parallel slip-rupture model is proposed to describe the mechanism of near-threshold fatigue crack growth in this alloy. The model explains the mode transition from crystallographic slip band cracking (SBC) to subgrain boundary cracking (SGC)/brittle fracture (BF) in terms of a microstructure-environment synergy. The transition is related to the material’s short-transverse grain size.

  9. 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.

  10. 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.

  11. 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.

  12. 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)

  13. 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.

  14. 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.

  15. Cortical processing of near-threshold tactile stimuli in a paired-stimulus paradigm--an MEG study.

    PubMed

    Wühle, Anja; Preissl, Hubert; Braun, Christoph

    2011-08-01

    In the present magnetoencephalography study, we applied a paired-stimulus paradigm to study the weak cortical responses evoked by near-threshold tactile prime stimuli by means of their attenuating effect on the cortical responses evoked by subsequently applied above-threshold test stimuli. In stimulus pairs with adequate interstimulus intervals (ISIs), the extent of test stimulus response attenuation is related to the amplitude of prime stimulus responses, and the duration of the attenuating effect indicates how long memory traces of a prime stimulus reside in cortical areas. We hypothesized that the attenuation of test stimulus responses, studied for ISIs of 30, 60 and 150 ms, would provide insight into the temporal dynamics of near-threshold stimulus processing in primary (SI) and secondary somatosensory cortex (SII), and reveal differences in response amplitude due to conscious perception. Attenuation of test stimulus responses in SI was observed for ISIs up to 60 ms, whereas in SII the effect outlasted the ISI of 150 ms. Differences due to conscious perception of the near-threshold stimuli were only observed in SII with stronger attenuation for perceived than for missed near-threshold stimuli. Applying this indirect approach to near-threshold stimulus processing, we could show that the extent and duration of response attenuation is related to prime stimulus processing and differential temporal and functional characteristics of near-threshold stimulus information processing in SI and SII: transient processing of basic stimulus information not sufficient for conscious perception in SI and long-lasting activations involving conscious perception in SII.

  16. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2011-12-01

    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.

  18. 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.

  19. a Kinematically Complete Measurement of Positive Pion Production from Protons Near Threshold.

    NASA Astrophysics Data System (ADS)

    Hardie, John George

    The total cross section for the reaction pp to pnpi^+ was measured at 294, 300, 307, 314, and 320 MeV. Angular distributions for the same reaction were measured at 294, 300 and 320 MeV. This is the first measurement of this reaction channel within 50 MeV of threshold. Study of pion production near threshold allows examination of the short range parts of the NN interaction, particularly the non-resonant partial waves. The data indicates that the contribution of p-waves to the pp to pnpi^+ reaction remains smaller than 20% up to 320 MeV. The total cross section data is compared to the theoretical calculations of Schillaci, Silbar and Young (1969) and Lee and Matsuyama (1987). Both reproduce some features of the data, but neither theory completely explains all the features of the data. There are no angular distribution predictions for comparison, but the data is symmetric around 90 degrees and appears to follow a 1+bcos^2theta _pi distribution, with the parameter b being consistent with zero for 294 MeV, about 0.05 at 300 MeV and about 0.18 at 320 MeV. This indicates that the higher partial waves are still weak at 320 MeV, although they are beginning to come into the reaction.

  20. 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

  1. Far-wing excitation study of the reactions in the Hg-H2 collisional quasimolecules. II. Rovibrational distributions of HgH, HgD (X 2Sigma + ) formed from Hg-H2, D2, HD

    NASA Astrophysics Data System (ADS)

    Ohmori, K.; Takahashi, T.; Chiba, H.; Saito, K.; Nakamura, T.; Okunishi, M.; Ueda, K.; Sato, Y.

    1996-11-01

    We have applied the laser-pump/probe and double-beam absorption/dispersion approaches to the far wings of the Hg 3P1-1S0 resonance line broadened by collisions with H2, D2, and HD. Absolute reduced absorption coefficients of the Hg-D2 quasimolecules have been determined as a function of the wave-number shift Δ from the resonance-line center both in the red and blue wings. The nascent rotational distributions have been determined for the v=0 and 1 levels of HgH (X 2Σ+) and the v=0 level of HgD (X 2Σ+) formed from the Hg*(3P1)-H2, D2, and HD collisional-quasimolecular states à and B˜ attained by the red- and blue-wing excitation, respectively. Both of the intermediate states à and B˜ give quite similar rotational distributions peaking around N≂18 for HgH and N≂25 for HgD insensitive to the excitation-wave-number shift Δ. However, a small difference is found: the red-wing excitation gives larger populations in the low-N levels than the blue-wing one. The departing atom isotope effect is observed in these low-N populations of HgD from Hg-D2 and Hg-HD. The absolute ratio of the nascent yields of v=1 to 0 has been measured to be 0.3, being nearly constant against Δ in both the red and blue wings. These observations indicate that HgH is formed predominantly from a bent H-Hg-H configuration on both the pathways via the à and B˜ states. The different type of transition state, however, may be encountered on the pathways producing the minor components in the low-N levels.

  2. 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

  3. 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.

  4. 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.

  5. 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

  6. 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.

  7. 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.

  8. Nonequilibrium shock-heated nitrogen flows using a rovibrational state-to-state method

    NASA Astrophysics Data System (ADS)

    Panesi, M.; Munafò, A.; Magin, T. E.; Jaffe, R. L.

    2014-07-01

    A rovibrational collisional model is developed to study the internal energy excitation and dissociation processes behind a strong shock wave in a nitrogen flow. The reaction rate coefficients are obtained from the ab initio database of the NASA Ames Research Center. The master equation is coupled with a one-dimensional flow solver to study the nonequilibrium phenomena encountered in the gas during a hyperbolic reentry into Earth's atmosphere. The analysis of the populations of the rovibrational levels demonstrates how rotational and vibrational relaxation proceed at the same rate. This contrasts with the common misconception that translational and rotational relaxation occur concurrently. A significant part of the relaxation process occurs in non-quasi-steady-state conditions. Exchange processes are found to have a significant impact on the relaxation of the gas, while predissociation has a negligible effect. The results obtained by means of the full rovibrational collisional model are used to assess the validity of reduced order models (vibrational collisional and multitemperature) which are based on the same kinetic database. It is found that thermalization and dissociation are drastically overestimated by the reduced order models. The reasons of the failure differ in the two cases. In the vibrational collisional model the overestimation of the dissociation is a consequence of the assumption of equilibrium between the rotational energy and the translational energy. The multitemperature model fails to predict the correct thermochemical relaxation due to the failure of the quasi-steady-state assumption, used to derive the phenomenological rate coefficient for dissociation.

  9. High Precision Rovibrational Spectroscopy of OH+

    NASA Astrophysics Data System (ADS)

    Markus, Charles R.; Hodges, James N.; Perry, Adam J.; Kocheril, G. Stephen; Müller, Holger S. P.; McCall, Benjamin J.

    2016-02-01

    The molecular ion OH+ has long been known to be an important component of the interstellar medium. Its relative abundance can be used to indirectly measure cosmic ray ionization rates of hydrogen, and it is the first intermediate in the interstellar formation of water. To date, only a limited number of pure rotational transitions have been observed in the laboratory making it necessary to indirectly calculate rotational levels from high-precision rovibrational spectroscopy. We have remeasured 30 transitions in the fundamental band with MHz-level precision, in order to enable the prediction of a THz spectrum of OH+. The ions were produced in a water cooled discharge of O2, H2, and He, and the rovibrational transitions were measured with the technique Noise Immune Cavity Enhanced Optical Heterodyne Velocity Modulation Spectroscopy. These values have been included in a global fit of field free data to a 3Σ- linear molecule effective Hamiltonian to determine improved spectroscopic parameters which were used to predict the pure rotational transition frequencies.

  10. Near-threshold photoassociation of {sup 87}Rb{sub 2}

    SciTech Connect

    Kemmann, M.; Mistrik, I.; Nussmann, S.; Helm, H.; Williams, C.J.; Julienne, P.S.

    2004-02-01

    Photoassociation of cold {sup 87}Rb(5s,f{sub b}=2) atom pairs is studied within 13 GHz of the dissociation limits {sup 87}Rb(5p{sub 3/2},f{sub a})+{sup 87}Rb(5s,f{sub b}=2). Vibrational levels in the long range, hyperfine manifolds of the 0{sub g}{sup -} and 1{sub g} states arising from the {sup 87}Rb(5p{sub 3/2}) fine structure limit are identified to lead to the formation of stable molecules in the photoassociation process. The vibrational bands are observed to break off, at positions matching the energetic location of potential-energy barriers predicted in the hyperfine manifolds at about 1 GHz above the {sup 87}Rb(5p{sub 3/2},f{sub a}=3)+{sup 87}Rb(5s,f{sub b}=1) dissociation limit. Empiricial potential-energy curves are derived from the data. These are found to be in agreement with predictions based on the long-range hyperfine recoupling of the excited molecular states. The selectivity of the excitation process and predissociation mechanisms are discussed.

  11. 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.)

  12. Near-threshold photoelectron angular distributions from two-photon resonant photoionization of He

    NASA Astrophysics Data System (ADS)

    O'Keeffe, P.; Mihelič, A.; Bolognesi, P.; Žitnik, M.; Moise, A.; Richter, R.; Avaldi, L.

    2013-01-01

    Two-photon resonant photoionization of helium is investigated both experimentally and theoretically. Ground state helium atoms are excited to the 1s4p, 1s5p and 1s6p 1P states by synchrotron radiation and ionized by a synchronized infrared pulsed picosecond laser. The photoelectron angular distributions of the emitted electrons are measured using a velocity map imaging (VMI) spectrometer. The measured asymmetry parameters of the angular distribution allow the phase differences and the ratios of the dipole matrix elements of the 1sɛs and 1sɛd channels to be determined. The experimental results agree with the calculated values obtained in a configuration-interaction calculation with a Coulomb-Sturmian basis set. The effects of the radiative decay of the intermediate state and the static electric field of the VMI spectrometer on the measurements are discussed.

  13. 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)

  14. 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.

  15. 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.

  16. Potential energy surface and rovibrational energy levels of the H2-CS van der Waals complex.

    PubMed

    Denis-Alpizar, Otoniel; Stoecklin, Thierry; Halvick, Philippe; Dubernet, Marie-Lise; Marinakis, Sarantos

    2012-12-21

    Owing to its large dipole, astrophysicists use carbon monosulfide (CS) as a tracer of molecular gas in the interstellar medium, often in regions where H(2) is the most abundant collider. Predictions of the rovibrational energy levels of the weakly bound complex CS-H(2) (not yet observed) and also of rate coefficients for rotational transitions of CS in collision with H(2) should help to interpret the observed spectra. This paper deals with the first goal, i.e., the calculation of the rovibrational energy levels. A new four-dimensional intermolecular potential energy surface for the H(2)-CS complex is presented. Ab initio potential energy 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 midbond functions. The potential energy surface was obtained by an analytic fit of the ab initio data. The equilibrium structure of the H(2)-CS complex is found to be linear with the carbon pointing toward H(2) at the intermolecular separation of 8.6 a(o). The corresponding well depth is -173 cm(-1). The potential was used to calculate the rovibrational energy levels of the para-H(2)-CS and ortho-H(2)-CS complexes. The present work provides the first theoretical predictions of these levels. The calculated dissociation energies are found to be 35.9 cm(-1) and 49.9 cm(-1), respectively, for the para and ortho complexes. The second virial coefficient for the H(2)-CS pair has also been calculated for a large range of temperature. These results could be used to assign future experimental spectra and to check the accuracy of the potential energy surface.

  17. Interplay of quark and meson degrees of freedom in near-threshold states: A practical parametrization for line shapes

    NASA Astrophysics Data System (ADS)

    Guo, F.-K.; Hanhart, C.; Kalashnikova, Yu. S.; Matuschek, P.; Mizuk, R. V.; Nefediev, A. V.; Wang, Q.; Wynen, J.-L.

    2016-04-01

    We propose a practical parametrization for the line shapes of near-threshold states compatible with all requirements of unitarity and analyticity. The coupled-channel system underlying the proposed parametrization includes bare poles and an arbitrary number of elastic and inelastic channels treated fully nonperturbatively. The resulting formulas are general enough to be used for a simultaneous analysis of the data in all available production and decay channels of the (system of) state(s) under consideration for a quite wide class of reactions. As an example, we fit the experimental data currently available for several decay channels for the charged Zb(') states in the spectrum of bottomonia and find a good overall description of the data. We find the present data to be consistent with the Zb(10610 ) as a virtual state and with the Zb(10650 ) as a resonance, both residing very close to the B B¯* and B*B¯* threshold, respectively.

  18. Optimization parameters for BDE in BNCT using near threshold 7Li(p,n)7Be direct neutrons.

    PubMed

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

    2004-11-01

    The dose contribution of (10)B(n,alpha)(7)Li reaction in BNCT using near threshold (7)Li(p,n)(7)Be direct neutrons can be increased through the use of materials referred to as boron-dose enhancers (BDE). In this paper, possible BDE optimization criteria were determined from the characteristics of candidate BDE materials namely (C(2)H(4))(n), (C(2)H(3)F)(n), (C(2)H(2)F(2))(n), (C(2)HF(3))(n), (C(2)D(4))(n), (C(2)F(4))(n), beryllium metal, graphite, D(2)O and (7)LiF. The treatable protocol depth (TPD) was used as the assessment index for evaluating the effect of these materials on the dose distribution in a medium undergoing BNCT using near threshold (7)Li(p,n)(7)Be direct neutrons. The maximum TPD (TPD(max)) did not exhibit an explicit dependence on material type as evidenced by its small range and arbitrary variations. The dependence of TPD on BDE thickness was influenced by the BDE material used as indicated by the sharply peaked TPD versus BDE thickness curves for materials with hydrogen compared to the broader curves obtained for those without hydrogen. The BDE thickness required to achieve TPD(max) (BDE(TPD(max))) were also found to be thinner for materials with hydrogen. The TPD(max), the dependence of TPD on BDE thickness, and the BDE(TPD(max)) were established as appropriate BDE optimization parameters. Based on these criteria and other practical considerations, the suitable choice as BDE among the candidate materials considered in this study for treatments involving tumors located at shallow depths would be (C(2)H(4))(n) while beryllium metal was judged as more appropriate for treatment of deep-seated tumors.

  19. 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.

  20. 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.

  1. An accurate global potential energy surface, dipole moment surface, and rovibrational frequencies for NH3

    NASA Astrophysics Data System (ADS)

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

    2008-12-01

    A global potential energy surface (PES) that includes short and long range terms has been determined for the NH3 molecule. The singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations and the internally contracted averaged coupled-pair functional electronic structure methods have been used in conjunction with very large correlation-consistent basis sets, including diffuse functions. Extrapolation to the one-particle basis set limit was performed and core correlation and scalar relativistic contributions were included directly, while the diagonal Born-Oppenheimer correction was added. Our best purely ab initio PES, denoted "mixed," is constructed from two PESs which differ in whether the ic-ACPF higher-order correlation correction was added or not. Rovibrational transition energies computed from the mixed PES agree well with experiment and the best previous theoretical studies, but most importantly the quality does not deteriorate even up to 10300cm-1 above the zero-point energy (ZPE). The mixed PES was improved further by empirical refinement using the most reliable J =0-2 rovibrational transitions in the HITRAN 2004 database. Agreement between high-resolution experiment and rovibrational transition energies computed from our refined PES for J =0-6 is excellent. Indeed, the root mean square (rms) error for 13 HITRAN 2004 bands for J =0-2 is 0.023cm-1 and that for each band is always ⩽0.06cm-1. For J =3-5 the rms error is always ⩽0.15cm-1. This agreement means that transition energies computed with our refined PES should be useful in the assignment of new high-resolution NH3 spectra and in correcting mistakes in previous assignments. Ideas for further improvements to our refined PES and for extension to other isotopolog are discussed.

  2. Full Dimensional Rovibrational Variational Calculations of the S_1 State of C_2H_2

    NASA Astrophysics Data System (ADS)

    Changala, Bryan; Baraban, Joshua H.; Stanton, John F.

    2015-06-01

    Rovibrational variational calculations on global potential energy surfaces are often essential for investigating large amplitude vibrational motion and isomerization between multiple stable conformers, as well as for understanding the spectroscopic signatures of such dynamics. The efficient and accurate representation of high dimensional potential energy surfaces and the diagonalization of large rovibrational Hamiltonians make these calculations a technically non-trivial task. The first excited singlet electronic state of acetylene (C_2H_2) is an ideal model isomerizing system. The S_1 state supports both a trans conformer and a higher energy cis conformer (Tecis-Tetrans ≈ 2700 wn), separated by a planar near-half-linear transition state (TeTS-Tetrans ≈ 5000 wn). The low-energy structure of the trans well is complicated by strong Coriolis and Darling-Dennison interactions between the near-resonant torsion and asymmetric bending modes. The resulting polyad patterns are eventually broken as the internal vibrational energy approaches that of the barrier to isomerization. In this region, qualitatively new spectroscopic patterns emerge, such as rotational K-staggering and vibrational effective frequency dips. We examine these effects with an efficient ab initio variational treatment. Our global potential energy surface is constructed as a hybrid of a high-level reduced dimension surface, which excludes the two rCH bond lengths, and a lower-level full dimensional surface incorporating the effects of rtext{CH} displacement. Diagonalization of the large, sparse Hamiltonian, which contains an exact internal coordinate rovibrational kinetic energy operator, is achieved with an efficient restarted Lanczos algorithm that generates variational energies and wavefunctions. We discuss how our results elucidate the S_1 state's rich variety of spectroscopic features and the insights they provide into the isomerization process.

  3. 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

  4. 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.

  5. 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.

  6. Measurement of the Total Cross Section for γn --> pπ- Near Threshold at MAX-lab

    NASA Astrophysics Data System (ADS)

    England, Khayla; MAX-TAGG Collaboration

    2011-10-01

    In nuclear science, researchers strive to describe the properties of the nucleons using the framework provided by QCD. A number of theoretical approaches to solving the QDC equations for nuclear processes exist. The predictions of these theories can be compared with the results from accurate experimental measurements for those nuclear reactions where both theory and experiment can provide accurate answers. One such reaction is pion photoproduction near threshold. A measurement of the total cross-section very close to threshold for the γ + n --> p +π- reaction is currently being performed using the Tagged Photon Facility at MAX-lab in Lund, Sweden. A LD2 target was used to provide the neutron target. Due to the target thickness, the π- were not detected directly but instead were captured on another nucleus in the target. This capture resulted in a nominal 128 MeV γ-ray approximately 25% of the time. This gamma-ray easily exited the target and was detected using three large NaI(Tl) detectors: CATS, BUNI, and DIANA. An overview of the measurement and preliminary results from the June 2011 run period will be presented. Sponsored by NSF OISE/IRES award 0553467.

  7. 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.

  8. Photodissociation spectroscopy of stored CH+ ions: Detection, assignment, and close-coupled modeling of near-threshold Feshbach resonances

    NASA Astrophysics Data System (ADS)

    Hechtfischer, Ulrich; Williams, Carl J.; Lange, Michael; Linkemann, Joachim; Schwalm, Dirk; Wester, Roland; Wolf, Andreas; Zajfman, Daniel

    2002-11-01

    We have measured and theoretically analyzed a photodissociation spectrum of the CH+ molecular ion in which most observed energy levels lie within the fine-structure splitting of the C+ fragment and predissociate, and where the observed irregular line shapes and dipole-forbidden transitions indicate that nonadiabatic interactions lead to multichannel dynamics. The molecules were prepared in low rotational levels J''=0-9 of the vibrational ground state X 1Sigma+ (v'')=0 by storing a CH+ beam at 7.1 MeV in the heavy-ion storage ring TSR for up to 30 s, which was sufficient for the ions to rovibrationally thermalize to room temperature by spontaneous infrared emission. The internally cold molecules were irradiated with a dye laser at photon energies between 31 600-33 400 cm-1, and the resulting C+ fragments were counted with a particle detector. The photodissociation cross section displays the numerous Feshbach resonances between the two C+ fine-structure states predicted by theory for low rotation. The data are analyzed in two steps. First, from the overall structure of the spectrum, by identifying branches, and by a Le Roy-Bernstein analysis of level spacings we determine the dissociation energy D0=(32 946.7plus-or-minus1.1) cm-1 (with respect to the lower fine-structure limit) and assign the strongest features to the vibrational levels v'=11-14 of the dipole-allowed A 1Pi state. The majority of the 66 observed resonances cannot be assigned in this way. Therefore, in a second step, the complete spectrum is simulated with a close-coupling model, starting from recent ab initio Born-Oppenheimer potentials. For the long-range induction, dispersion and exchange energies, we propose an analytical expression and derive the C6 coefficients. After a systematic variation of just the vibrational defects of the four Born-Oppenheimer potentials involved, the close-coupling model yields a quantitative fit to the measured cross section in all detail, and is used to assign most of

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. Near threshold two meson production with the pd→3Heπ+π- and pd→3HeK+K- reactions

    NASA Astrophysics Data System (ADS)

    Bellemann, F.; Berg, A.; Bisplinghoff, J.; Bohlscheid, G.; Ernst, J.; Henrich, C.; Hinterberger, F.; Ibald, R.; Jahn, R.; Jarczyk, L.; Joosten, R.; Kozela, A.; Machner, H.; Magiera, A.; Maschuw, R.; Mayer-Kuckuk, T.; Mertler, G.; Munkel, J.; von Neumann-Cosel, P.; Rosendaal, D.; von Rossen, P.; Schnitker, H.; Scho, K.; Smyrski, J.; Strzalkowski, A.; Tölle, R.; Wilkin, C.

    2000-06-01

    Near threshold two meson production via the reactions pd→3Heπ+π- and pd→3HeK+K- was measured kinematically complete with the MOMO experiment at COSY. The obtained two pion invariant mass spectra and angular distributions depict a remarkable deviation from phase space. The two kaon data are consistent with phase space topped by a clear signal of the φ meson.

  14. 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.

  15. 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.

  16. Ultracold triplet molecules in the rovibrational ground state.

    PubMed

    Lang, F; Winkler, K; Strauss, C; Grimm, R; Denschlag, J Hecker

    2008-09-26

    We report here on the production of an ultracold gas of tightly bound Rb2 triplet molecules in the rovibrational ground state, close to quantum degeneracy. This is achieved by optically transferring weakly bound Rb2 molecules to the absolute lowest level of the ground triplet potential with a transfer efficiency of about 90%. The transfer takes place in a 3D optical lattice which traps a sizeable fraction of the tightly bound molecules with a lifetime exceeding 200 ms. PMID:18851446

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. Observation of a Near-Threshold D0D¯0π0 Enhancement in B→D0D¯0π0K Decay

    NASA Astrophysics Data System (ADS)

    Gokhroo, G.; Majumder, G.; Abe, K.; Abe, K.; Adachi, I.; Aihara, H.; Anipko, D.; Aushev, T.; Aziz, T.; Bakich, A. M.; Balagura, V.; Banerjee, S.; Belous, K.; Bitenc, U.; Bizjak, I.; Blyth, S.; Bozek, A.; Bračko, M.; Brodzicka, J.; Browder, T. E.; Chang, P.; Chao, Y.; Chen, A.; Chen, K.-F.; Chen, W. T.; Chistov, R.; Choi, S.-K.; Choi, Y.; Choi, Y. K.; Chuvikov, A.; Cole, S.; Dalseno, J.; Danilov, M.; Dash, M.; Eidelman, S.; Fratina, S.; Gershon, T.; Go, A.; Golob, B.; Gorišek, A.; Ha, H.; Haba, J.; Hayasaka, K.; Hazumi, M.; Heffernan, D.; Hokuue, T.; Hoshi, Y.; Hou, S.; Hou, W.-S.; Hsiung, Y. B.; Iijima, T.; Ishikawa, A.; Itoh, R.; Iwasaki, M.; Iwasaki, Y.; Kang, J. H.; Kawai, H.; Kawasaki, T.; Kichimi, H.; Kim, H. O.; Kim, Y. J.; Korpar, S.; Križan, P.; Krokovny, P.; Kulasiri, R.; Kumar, R.; Kuo, C. C.; Kwon, Y.-J.; Lange, J. S.; Leder, G.; Lesiak, T.; Lin, S.-W.; Liventsev, D.; Mandl, F.; Matsumoto, T.; McOnie, S.; Mitaroff, W.; Miyata, H.; Miyazaki, Y.; Mizuk, R.; Moloney, G. R.; Nagamine, T.; Nagasaka, Y.; Nakao, M.; Nishida, S.; Nitoh, O.; Noguchi, S.; Ogawa, S.; Ohshima, T.; Okabe, T.; Okuno, S.; Olsen, S. L.; Ostrowicz, W.; Ozaki, H.; Pakhlov, P.; Palka, H.; Pestotnik, R.; Piilonen, L. E.; Sakai, Y.; Sarangi, T. R.; Schietinger, T.; Schneider, O.; Seidl, R.; Senyo, K.; Shapkin, M.; Shibuya, H.; Sidorov, V.; Singh, J. B.; Sokolov, A.; Somov, A.; Soni, N.; Stanič, S.; Starič, M.; Stoeck, H.; Sugiyama, A.; Sumiyoshi, T.; Takasaki, F.; Tanaka, M.; Teramoto, Y.; Tian, X. C.; Tsukamoto, T.; Uehara, S.; Uglov, T.; Ueno, K.; Usov, Y.; Varner, G.; Villa, S.; Wang, C. H.; Wang, M.-Z.; Watanabe, Y.; Won, E.; Wu, C.-H.; Yamaguchi, A.; Yamashita, Y.; Yamauchi, M.; Zhang, C. C.; Zhang, Z. P.; Zhilich, V.

    2006-10-01

    We report the first observation of a near-threshold enhancement in the D0D¯0π0 system from B→D0D¯0π0K decays using a 414fb-1 data sample collected at the Υ(4S) resonance. The enhancement peaks at a mass M=3875.2±0.7-1.6+0.3±0.8MeV/c2 and the branching fraction for events in the peak is B(B→D0D¯0π0K)=(1.22±0.31(+0.23)/(-0.30))×10-4. The data were collected with the Belle detector at the KEKB energy-asymmetric e+e- collider.

  3. Observation of a near-threshold D(0)D[over](0)pi(0) enhancement in B-->D(0)D[over](0)pi(0)Kappa decay.

    PubMed

    Gokhroo, G; Majumder, G; Abe, K; Abe, K; Adachi, I; Aihara, H; Anipko, D; Aushev, T; Aziz, T; Bakich, A M; Balagura, V; Banerjee, S; Belous, K; Bitenc, U; Bizjak, I; Blyth, S; Bozek, A; Bracko, M; Brodzicka, J; Browder, T E; Chang, P; Chao, Y; Chen, A; Chen, K-F; Chen, W T; Chistov, R; Choi, S-K; Choi, Y; Choi, Y K; Chuvikov, A; Cole, S; Dalseno, J; Danilov, M; Dash, M; Eidelman, S; Fratina, S; Gershon, T; Go, A; Golob, B; Gorisek, A; Ha, H; Haba, J; Hayasaka, K; Hazumi, M; Heffernan, D; Hokuue, T; Hoshi, Y; Hou, S; Hou, W-S; Hsiung, Y B; Iijima, T; Ishikawa, A; Itoh, R; Iwasaki, M; Iwasaki, Y; Kang, J H; Kawai, H; Kawasaki, T; Kichimi, H; Kim, H O; Kim, Y J; Korpar, S; Krizan, P; Krokovny, P; Kulasiri, R; Kumar, R; Kuo, C C; Kwon, Y-J; Lange, J S; Leder, G; Lesiak, T; Lin, S-W; Liventsev, D; Mandl, F; Matsumoto, T; McOnie, S; Mitaroff, W; Miyata, H; Miyazaki, Y; Mizuk, R; Moloney, G R; Nagamine, T; Nagasaka, Y; Nakao, M; Nishida, S; Nitoh, O; Noguchi, S; Ogawa, S; Ohshima, T; Okabe, T; Okuno, S; Olsen, S L; Ostrowicz, W; Ozaki, H; Pakhlov, P; Palka, H; Pestotnik, R; Piilonen, L E; Sakai, Y; Sarangi, T R; Schietinger, T; Schneider, O; Seidl, R; Senyo, K; Shapkin, M; Shibuya, H; Sidorov, V; Singh, J B; Sokolov, A; Somov, A; Soni, N; Stanic, S; Staric, M; Stoeck, H; Sugiyama, A; Sumiyoshi, T; Takasaki, F; Tanaka, M; Teramoto, Y; Tian, X C; Tsukamoto, T; Uehara, S; Uglov, T; Ueno, K; Usov, Y; Varner, G; Villa, S; Wang, C H; Wang, M-Z; Watanabe, Y; Won, E; Wu, C-H; Yamaguchi, A; Yamashita, Y; Yamauchi, M; Zhang, C C; Zhang, Z P; Zhilich, V

    2006-10-20

    We report the first observation of a near-threshold enhancement in the D(0)D[over](0)pi(0) system from B-->D(0)D[over](0)pi(0)Kappa decays using a 414 fb(-1) data sample collected at the Upsilon(4S) resonance. The enhancement peaks at a mass M=3875.2+/-0.7(+0.3)/(-1.6) +/-0.8 MeV/c2 and the branching fraction for events in the peak is B(B-->D(0)D[over](0)pi(0)Kappa)=(1.22+/-0.31(+0.23)/(-0.30))x10(-4). The data were collected with the Belle detector at the KEKB energy-asymmetric e+ e- collider. PMID:17155386

  4. 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.

  5. Quantum Electrodynamics Effects in Rovibrational Spectra of Molecular Hydrogen.

    PubMed

    Komasa, Jacek; Piszczatowski, Konrad; Łach, Grzegorz; Przybytek, Michał; Jeziorski, Bogumił; Pachucki, Krzysztof

    2011-10-11

    The dissociation energies from all rovibrational levels of H2 and D2 in the ground electronic state are calculated with high accuracy by including relativistic and quantum electrodynamics (QED) effects in the nonadiabatic treatment of the nuclear motion. For D2, the obtained energies have theoretical uncertainties of 0.001 cm(-1). For H2, similar uncertainties are for the lowest levels, while for the higher ones the uncertainty increases to 0.005 cm(-1). Very good agreement with recent high-resolution measurements of the rotational v = 0 levels of H2, including states with large angular momentum J, is achieved. This agreement would not have been possible without accurate evaluation of the relativistic and QED contributions and may be viewed as the first observation of the QED effects, mainly the electron self-energy, in a molecular spectrum. For several electric quadrupole transitions, we still observe certain disagreement with experimental results, which remains to be explained.

  6. Rotational excitation of physisorbed molecules by resonant electron scattering

    NASA Astrophysics Data System (ADS)

    Teillet-Billy, D.; Gauyacq, J. P.

    2002-04-01

    The resonant rotational excitation of physisorbed H 2 molecules by low energy electron impact is studied using the rotational sudden approximation. The rotational excitation efficiency is analysed as a function of the constraint imposed on the molecular rotation by the adsorption. This allows the description of the variation of the energy loss spectrum corresponding to rovibrational excitation as a function of the constraint on molecular rotation. This model study is then used to discuss the recent results by Svensson et al. [Phys. Rev. Lett. 83 (1999) 124] on the rovibrational excitation of H 2 molecules adsorbed at steps on Cu(5 1 0), in terms of quasi-2D rotor and of constrained 3D rotors.

  7. van der Waals rovibration levels and the high resolution spectrum of the argon-benzene dimer

    NASA Astrophysics Data System (ADS)

    van der Avoird, Ad

    1993-04-01

    The van der Waals vibrations of Ar-benzene are calculated from two different intermolecular potentials, which are analytic fits to the same ab initio potential. The rovibrational Hamiltonian was derived earlier; the wave functions of the large amplitude vibrations are expanded in products of harmonic oscillator functions. The rotational structure of each van der Waals state is obtained from perturbation theory, as well as from variational calculations of the complete rovibrational states for J=0, 1, and 2. The degenerate bending modes and combinations have a large vibrational angular momentum; for their rotational structure it is important to include all first, second, and higher order rovibrational (Coriolis) coupling. The calculated vibrational frequencies, the information about rovibrational coupling, and the PI(C6v) selection rules for van der Waals transitions, in combination with the vibronic 601 transition on the benzene monomer, lead to a partially new assignment of the three van der Waals sidebands observed in high resolution UV spectra.

  8. Variations in lithium target thickness and proton energy stability for the near-threshold 7Li(p,n)7Be accelerator-based BNCT.

    PubMed

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

    2007-02-01

    The usable range of thickness for the solid lithium target in the accelerator-based neutron production for BNCT via the near-threshold (7)Li(p,n)(7)Be reaction was investigated. While the feasibility of using a (7)Li-target with thickness equal to that which is required to slow down a mono-energetic 1.900 MeV incident proton to the 1.881 MeV threshold of the (7)Li(p,n)(7)Be reaction (i.e., t(min) = 2.33 microm) has already been demonstrated, dosimetric properties of neutron fields from targets greater than t(min) were assessed as thicker targets would last longer and offer more stable neutron production. Additionally, the characteristics of neutron fields generated by (7)Li(p,n)(7)Be for Gaussian incident protons with mean energy of 1.900 MeV were evaluated at a (7)Li-target thickness t(min). The main evaluation index applied in this study was the treatable protocol depth (TPD) which corresponds to the depth in an irradiated medium that satisfies the requirements of the adapted dose protocol. A maximum TPD (TPD(max)) was obtained for each irradiation condition from the relationship between the TPD and the thickness of boron dose enhancer (BDE) used. For a mono-energetic 1.900 MeV proton beam, the deepest TPD(max) of 3.88 cm was attained at the (7)Li-target thickness of t(min) and a polyethylene BDE of 1.10 cm. When the intended TPD for a BNCT clinical treatment is shallower than the deepest TPD(max), the usable (7)Li-target thickness would be between t(min) and an upper limit t(upper) whose value depends on the BDE thickness used. In terms of the effect of stability of the incident proton energy, Gaussian incident proton energies stable to within +/-10 keV of 1.900 MeV were found to be feasible for the neutron production via the near-threshold (7)Li(p,n)(7)Be reaction for BNCT provided that a suitable BDE is used.

  9. 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.

  10. Near-threshold fatigue crack growth properties at elevated temperature for 1Cr-1Mo-0.25V steel and 12Cr stainless steel

    NASA Astrophysics Data System (ADS)

    Matsuoka, Saburo; Takeuchi, Etsuo; Nishijima, Satoshi; McEvily, Arthur J.

    1989-04-01

    Near-threshold fatigue crack growth properties were investigated for a low-alloy steel 1Cr-1Mo-0.25V and a stainless steel SUS403 (13Cr) in the temperature range from 25 to 550°C. Fatigue tests were conducted at frequencies of 0.5, 5, and 50 Hz, in a manner designed to avoid crack closure. The effective value of threshold stress intensity range increased with increasing temperature and with decreasing frequency for the Cr-Mo-V steel, whereas the effective threshold stress intensity range was independent of temperature and frequency in the case of the SUS403 steel. At a given Δ K value, the fatigue crack growth rates accelerated with increasing temperature and with decreasing frequency for the Cr-Mo-V steel. However, although the rate of fatigue crack growth was independent of frequency at a given temperature for the SUS403 steel, the rate did increase with temperature. The observed threshold levels and crack growth behavior were closely related to the oxidation process of the bare surface formed at the crack tip during each load cycle.

  11. 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

  12. 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.

  13. 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

  14. Coherent Transfer of Photoassociated Molecules into the Rovibrational Ground State

    NASA Astrophysics Data System (ADS)

    Inouye, Shin

    2011-05-01

    Recently, there have been impressive advances in methods of creating ultracold molecules from ultracold atomic gases. One of the key technologies used there is Stimulated Raman Adiabatic Passage (STIRAP), which has been successfully used for transferring Feshbach molecules into the rovibrational ground state. Since STIRAP relies on quantum coherence, it is unclear if STIRAP is also useful for non-polarized sample, like photo-associated molecules in a magneto-optical trap. Here we report on the SITRAP transfer of weakly bound molecules produced by photoassociation (PA). Laser cooled 41 K and 87 Rb atoms were first photo-associated into loosely-bound molecules in the X 1 Σ potential. Using v = 41, J = 1 level in the (3) 1 Σ potential as an intermediate level, we succeeded in transferring molecules in the v = 91, J = 0 level into the absolute ground state (X 1 Σ , v = 0, N = 0). High-resolution spectroscopy based on the coherent transfer revealed the hyperfine structure of both weakly-bound and tightly-bound molecules. Our results show that a pure sample of ultracold ground-state molecules is achieved via the all-optical association of laser-cooled atoms, opening possibilities to coherently manipulate a wide variety of molecules.In collaboration with Kiyotaka Aikawa, Kohei Oasa, University of Tokyo; Masahito Ueda, University of Tokyo, JST, ERATO; Jun Kobayashi, University of Tokyo; and Tetsuo Kishimoto, University of Electro-Communications.

  15. 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

  16. 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.

  17. 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

  18. 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

  19. 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.

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

    PubMed

    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.

  1. TPD-based evaluation of near threshold mono-energetic proton energies for the (7)Li(p,n)(7)Be production of neutrons for BNCT.

    PubMed

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

    2006-08-21

    An evaluation of mono-energetic proton energies ranging from 1.885 MeV to 1.920 MeV was carried out to determine the viability of these near threshold energies in producing neutrons for BNCT via the (7)Li(p,n)(7)Be reaction. Neutron fields generated at these proton energies were assessed using the treatable protocol depth (TPD) and the maximum TPD (TPD(max)) as evaluation indices. The heavy charged particle (HCP) dose rate to tumour was likewise applied as a figure of merit in order to account for irradiation time and required proton current. Incident proton energies closer to the reaction threshold generated deeper TPDs compared to higher energy protons when no boron dose enhancers (BDE) were placed in the irradiation field. Introducing a BDE resulted in improved TPDs for high proton energies but their achievable TPD(max) were comparatively lower than that obtained for lower proton energies. In terms of the HCP dose rate to tumour, higher proton energies generated neutron fields that yielded higher dose rates both at TPD(max) and at fixed depths of comparison. This infers that higher currents are required to deliver the prescribed treatment dose to tumours for proton beams with energies closer to the (7)Li(p,n)(7)Be reaction threshold and more achievable proton currents of around 10 mA or less for proton energies from 1.900 MeV and above. The dependence on incident proton energy of the TPD, TPD(max) and the HCP dose rate to tumour with respect to the (10)B concentration in tumour and healthy tissues were also clarified in this study. Increasing the (10)B concentration in tumour while maintaining a constant T/N ratio resulted in deeper TPD(max) where a greater change in TPD(max) was obtained for proton energies closer to the (7)Li(p,n)(7)Be reaction threshold. The HCP dose rates to tumour for all proton energies also went up, with the higher proton energies benefiting more from the increased (10)B concentration.

  2. Near Threshold Two Meson Production with the pd {yields} {sup 3}He{pi}{sup +}{pi}{sup {minus}} and pd {yields} {sup 3}HeK{sup +}K{sup {minus}} Reactions

    SciTech Connect

    COSY-MOMO Collaboration

    2000-12-31

    Near-threshold two-meson production via the reactions pd {yields} {sup 3}He{pi}{sup +}{pi}{sup {minus}} and pd {yields} {sup 3}HeK{sup +}K{sup {minus}} was measured kinematically complete with the MOMO experiment at COSY. The obtained two-pion variant mass spectra and angular distributions depict a remarkable deviation from phase space. The two-kaon data are consistent with phase space topped by a clear signal of the {phi} meson.

  3. 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.

  4. 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

  5. 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.

  6. 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

  7. 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.

  8. 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.

  9. 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).

  10. 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.

  11. 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.

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

    NASA Astrophysics Data System (ADS)

    Yu, Hua-Gen

    2016-08-01

    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.

  13. 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

  14. Reevaluation of experiments and new theoretical calculations for electron-impact excitation of C3+

    NASA Astrophysics Data System (ADS)

    Janzen, P. H.; Gardner, L. D.; Reisenfeld, D. B.; Savin, D. W.; Kohl, J. L.; Bartschat, K.

    1999-06-01

    Experimental absolute-rate coefficients for electron-impact excitation of C3+ (2s 2S1/2-->2p 2P1/2,3/2) near threshold [D. W. Savin, L. D. Gardner, D. B. Reisenfeld, A. R. Young, and J. L. Kohl, Phys. Rev. A 51, 2162 (1995)] have been reanalyzed to include a more accurate determination of optical efficiency and revised radiometric uncertainties which reduce the total systematic uncertainty of the results. Also, new R matrix with pseudostates (RMPS) calculations for this transition near threshold are presented. Comparison of the RMPS results to those of simpler close-coupling calculations indicates the importance of accounting for target continuum effects. The reanalyzed results of Savin et al. are in excellent agreement with the RMPS calculations; comparisons are also made to other measurements of this excitation. Agreement with the RMPS results is better for fluorescence technique measurements than for electron-energy-loss measurements.

  15. 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

  16. Rovibrational energies, partition functions and equilibrium fractionation of the CO2 isotopologues

    NASA Astrophysics Data System (ADS)

    Cerezo, J.; Bastida, A.; Requena, A.; Zúñiga, J.

    2014-11-01

    Rovibrational energy levels, partition functions and relative abundances of the stable isotopologues of CO2 in gas phase at equilibrium are calculated using an empirical Morse-cosine potential energy surface (PES) refined by fitting to the updated pure (l2=0) vibrational frequencies observed for the main 12C16O2 isotopologue. The rovibrational energy levels are calculated variationally using a system of optimized hyperspherical normal coordinates, and from these the vibrational terms Gv and rotational constants Bv of the isotopologues are determined. The refined potential surface is shown to be clearly superior to the original potential surface, with the former reproducing the observed values of the spectroscopic constants Gv and Bv with accuracies of about 0.1 cm-1 and 0.00020 cm-1, respectively, for levels with l2≥0 up to 10,000 cm-1 above the ground state. The internal partition functions of the isotopologues are calculated by approximated direct summation over the rovibrational energies and compared with both previous partition sums and values obtained from analytical expressions based on the harmonic oscillator and rigid rotor models. The partition functions calculated by approximated direct summation are then used to determine the abundances of the CO2 isotopologues at thermodynamic equilibrium using the method developed by Wang et al. [74]. Significant variations in the relative abundances of some of the CO2 multiple substituted isotopologues at terrestrial temperatures with respect to those provided by the classical harmonic-based Urey theory are found, which may be of relevance in geochemical processes.

  17. 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

  18. A near-threshold, 0.16 nJ/b OOK-transmitter with 0.18 nJ/b noise-cancelling super-regenerative receiver for the medical implant communications service.

    PubMed

    Ma, Chao; Hu, Changhui; Cheng, Jiao; Xia, Lingli; Chiang, Patrick Yin

    2013-12-01

    A 0.16 nJ/b MICS transmitter and 0.18 nJ/b super-regenerative receiver are demonstrated, where each is specifically designed to operate in the near-threshold region. The low-VDD transmitter utilizes a sub-harmonic injection-locked ring oscillator, edge combiner for frequency multiplication, and class-C power amplifier. The low-VDD receiver introduces a replica super-regenerative receiver as a method to reject common-mode noise sources, such as supply/substrate coupling, thereby reducing undesired self-oscillations and improving BER. Designed in a 90-nm CMOS process, the test-chip measurements show a sensitivity of -80 dBm at 500 kb/s and -65 dBm at 1 Mb/s, respectively, at a BER less than 10⁻³, with 340 μW total power.

  19. Resonant ion-pair formation in electron collisions with rovibrationally cold H{sub 3}{sup +}

    SciTech Connect

    Kalhori, S.; Thomas, R.; Al-Khalili, A.; Ehlerding, A.; Hellberg, F.; Neau, A.; Larsson, M.; Larson, A.; Huneycutt, A.J.; McCall, B.J.; Djuric, N.; Dunn, G.H.; Semaniak, J.; Novotny, O.; Paal, A.; Oesterdahl, F.; Orel, A.E.

    2004-02-01

    Experimental and theoretical cross sections for the resonant ion-pair formation (RIP) in electron collisions with rovibrationally cold H{sub 3}{sup +} ions are presented. Absolute cross sections for the RIP process producing H{sup -} ions are measured for center-of-mass energies between 2-20 eV using the CRYRING, heavy-ion storage ring. Theoretical cross sections are obtained using wave-packet propagation on both one- and two-dimensional models of relevant diabatic-potential energy surfaces and couplings of H{sub 3}{sup +} and H{sub 3}.

  20. 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.

  1. 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.

  2. 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

  3. 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.

  4. 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.

  5. $DK$ and $D^* K$ scattering near threshold

    SciTech Connect

    Lang, C. B.; Leskovec, Luka; Mohler, Daniel; Prelovsek, Sasa; Woloshyn, R. M.

    2015-05-20

    We study the three $D_s$ quantum channels $J^P = 0^+$, $1^+$ and $2^+$ where experiments have identified the charm-strange states $D^*_{s0} (2317)$, $D_{s1}(2460)$, $D_{s1}(2536)$ near the $DK$ and $D^*K$ thresholds, and $D^*_{s2}(2573)$. We consider correlation functions for sets of $\\overline q q$ operators and, for $J^P = 0^+$, $1^+$, also the $DK$ and $D^*K$ meson-meson interpolators and determine for these cases values of the elastic scattering amplitude. Constructing the full set of correlators requires propagators which connect any pair of lattice sites. For one ensemble of gauge configurations ($32^3\\times 64$, $m_\\pi\\approx 156$ MeV) a stochastic distillation variant is employed and for another ensemble ($16^3\\times 32$, $m_\\pi\\approx 266$ MeV) we use the full distillation method. Both, $D^*_{s0} (2317)$ and $D_{s1}(2460)$, are found as bound states below threshold, whereas $D_{s1}(2536)$, and $D^*_{s2}(2573)$ are identified as narrow resonances close to the experimental masses.

  6. Near threshold behavior of photoelectron satellite intensities

    SciTech Connect

    Shirley, D.A.; Becker, U.; Heimann, P.A.; Langer, B.

    1987-09-01

    The historical background and understanding of photoelectron satellite peaks is reviewed, using He(n), Ne(1s), Ne(2p), Ar(1s), and Ar(3s) as case studies. Threshold studies are emphasized. The classification of electron correlation effects as either ''intrinsic'' or ''dynamic'' is recommended. 30 refs., 7 figs.

  7. 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).

  8. 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

  9. 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.

  10. Measurement of cross-field power loss due to rovibrationally excited H2 in a detached hydrogen divertor plasma simulator

    NASA Astrophysics Data System (ADS)

    Hollmann, E. M.; Pigarov, A. Yu.; Yan, Z.

    2006-05-01

    The cross-field power loss due to radiation, plasma, and neutrals are measured for hydrogen discharges in a linear divertor simulator experiment. Radiation appears to be the dominant power loss channel; however, power loss due to heating of H2 neutrals is found to be quite significant, being only 2× weaker than radiation in the higher neutral pressure experiments. The H2 vibrational temperature Tvib is found to be the most important channel for carrying neutral energy out of the plasma—more important than either kinetic temperature Tkin or rotational temperature Trot. Power carried radially to the wall by plasma cross-field transport is found to be negligible when compared to neutral and radiation losses. These results demonstrate the importance of including of H2 neutrals in understanding power balance in detached tokamak divertors.

  11. Measurement and modeling of detached plasma cooling via ro-vibrational excitation of H 2 neutrals in PISCES-A

    NASA Astrophysics Data System (ADS)

    Hollmann, E. M.; Pigarov, A. Yu.; Yan, Z.

    2007-06-01

    Measurements of the spatial decay of H2 vibrational, rotational, and kinetic temperatures Tvib, Trot, and Tkin down the side port of the PISCES-A vacuum chamber, together with Monte-Carlo modeling, is used to obtain the accommodation probabilities for energy loss to the cold chamber walls during H2 + surface collisions. These accommodation probabilities are used to calculate the steady-state rate at which H2 carries energy away from the plasma column. The power loss due to heating of H2 neutrals is found to be quite significant, being only 2 × weaker than radiation cooling in the higher neutral pressure (detached) discharges. The H2 vibrational temperature Tvib is found to be the most important neutral channel for carrying energy out of the plasma - more important than either kinetic temperature Tkin or rotational temperature Trot.

  12. 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.

  13. Ro-vibrational quenching of CO (v = 1) by He impact in a broad range of temperatures: A benchmark study using mixed quantum/classical inelastic scattering theory.

    PubMed

    Semenov, Alexander; Ivanov, Mikhail; Babikov, Dmitri

    2013-08-21

    The mixed quantum/classical approach is applied to the problem of ro-vibrational energy transfer in the inelastic collisions of CO(v = 1) with He atom, in order to predict the quenching rate coefficient in a broad range of temperatures 5 < T < 2500 K. Scattering calculations are done in two different ways: direct calculations of quenching cross sections and, alternatively, calculations of the excitation cross sections plus microscopic reversibility. In addition, a symmetrized average-velocity method of Billing is tried. Combination of these methods allows reproducing experiment in a broad range of temperatures. Excellent agreement with experiment is obtained at 400 < T < 2500 K (within 10%), good agreement in the range 100 < T < 400 K (within 25%), and semi-quantitative agreement at 40 < T < 100 K(within a factor of 2). This study provides a stringent test of the mixed quantum/classical theory, because the vibrational quantum in CO molecule is rather large and the quencher is very light (He atom). For heavier quenchers and closer to dissociation limit of the molecule, the mixed quantum/classical theory is expected to work even better.

  14. 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.

  15. 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

  16. 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

  17. 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.

  18. On the Lowest Ro-Vibrational States of Protonated Methane: Experiment and Analytical Model

    NASA Astrophysics Data System (ADS)

    Schmiedt, Hanno; Jensen, Per; Asvany, Oskar; Schlemmer, Stephan

    2016-06-01

    Protonated methane, CH_5^+, is the prototype of an extremely floppy molecule. To the best of our knowledge all barriers are surmountable in the rovibrational ground state; the large amount of zero-point vibrational energy leads to large amplitude motions for many degrees of freedom. Low resolution but broad band vibrational spectroscopy [1] revealed an extremely wide range of C-H stretching vibrations. Comparison with theoretical IR spectra supported the structural motif of a CH_3 tripod and an H_2 moiety, bound to the central carbon atom by a 3c2e bond. In a more dynamic picture the five protons surround the central carbon atom without significant restrictions on the H-C-H bending or H_n-C torsional motions. The large-amplitude internal motions preclude a simple theoretical description of the type possible for more conventional molecules, such as the related spherical-top methane molecule. Recent high-resolution ro-vibrational spectra obtained in cold ion trap experiments [2] show that the observed CH_5^+ transitions belong to a very well-defined energy level scheme describing the lowest rotational and vibrational states of this enigmatic molecule. Here we analyse the experimental ground state combination differences and associate them with the motional states of CH_5^+ allowed by Fermi-Dirac statistics. A model Hamiltonian for unrestricted internal rotations in CH_5^+ yields a simple analytical expression for the energy eigenvalues, expressed in terms of new quantum numbers describing the free internal rotation. These results are compared to the experimental combination differences and the validity of the model will be discussed together with the underlying assumptions. [1] O. Asvany, P. Kumar, I. Hegemann, B. Redlich, S. Schlemmer and D. Marx, Science 309, (2005) 1219-1222 [2] O. Asvany, K.M.T. Yamada, S. Brünken, A. Potapov, S. Schlemmer, Science 347 (2015) 1346-1349

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

    NASA Astrophysics Data System (ADS)

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

    2011-01-01

    In this work, we build upon our previous work on the theoretical spectroscopy of ammonia, NH3. 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 14NH3 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 15NH3 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 15NH3 energy levels determined from a model of the experimental data .

  20. 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

  1. Cooling and Infrared Emission due to Molecular Collisional Excitation in Astrophysical Environments

    NASA Astrophysics Data System (ADS)

    Stancil, Phillip

    2011-06-01

    Non-thermal popluations of molecules in a variety of astronomical environments, including photodissociation regions, X-ray dominated regions, and protoplanetary disks, are controlled by collisional excitation and quenching of their rovibrational levels. The important colliders are the dominant neutral species: H, He, and H2. Resulting emission lines are primary cooling transitions and can be observed by current and upcoming IR/submillimeter observatories including Spitzer, Herschel, SOFIA, and ALMA. Modeling these environments, however, requires large-scale computation of collisional excitation processes. The status, needs, and astrophysical applications for important molecular targets will be reviewed including H2, HD, CO, H2O, and NH3.

  2. 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.

  3. 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.

  4. 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

  5. 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.

  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. Variational Calculations of IR Ro-Vibrational Spectra for Nitric Acid

    NASA Astrophysics Data System (ADS)

    Pavlyuchko, A. I.; Yurchenko, S. N.; Tennyson, J.

    2013-09-01

    To model the atmospheric composition of the potentially habitable planets, it is essential to have comprehensive data on the spectroscopic properties of the main molecular absorbers. This is especially true in the infrared region which is dominated by transitions of polyatomic molecules [1]. Nitric acid (HNO3) is an important constituent of the Earth atmosphere where it is a prominent bio-signature. Here we present simulations of the absorption spectra for HNO3. We have developed a variational method to solve the ro-vibrational Schrödinger equation for a general polyatomic molecule. The ro-vibrational Hamiltonian is given by [2] where the internal curvilinear vibrational coordinates qi are used to represent the displacements of the bond lengths and bond angles, ?ij(q) are elements of the matrix of the kinematic coefficients, t is the determinant of this matrix, 'a are the Euler angles, and μab(q) is the inverse matrix of the tensor of inertia. The potential energy function, V (q), is given by a fourthorder polynomial expansion in terms of Morse variables xi = 1 - e-iqi for the stretching coordinates and xi = qi for the bending coordinates. The dipole moment of the molecule is presented in the form of a Taylor series of the 2nd order in terms of qi. The parameters of the potential energy and the dipole moment functions of HNO3 were calculated by the quantum chemical method at the CCSD(T)/aug-cc-pVQZ level of theory. With this potential energy function, agreement between the calculated and experimental fundamental frequencies of vibrations is within 5 cm -1. The harmonic part of the potential function was then optimized by fitting to the experimental fundamental frequencies and used to simulate the IR spectra of HNO3. The results are in good agreement with the experimental data. The figure shows an example of the simulated spectra of HNO3 in the area of the strong Fermi resonance between the -5 and 2-9 bands along with an experimental counterpart. The resulting

  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. Completing the picture in the rovibrational analysis of chlorodifluoromethane (CHClF2): ν

    NASA Astrophysics Data System (ADS)

    Thompson, Christopher D.; Robertson, Evan G.; McNaughton, Don

    Collisionally cooled (˜150 K) and room temperature high resolution FTIR spectra of chlorodifluoromethane have been combined in an extensive rovibrational analysis of the Coriolis-coupled band system ν 3 and ν 8. A total of 5525 lines have been assigned to CH35ClF2, with Jmax = 95 and Kmax = 54. Local resonances that perturb three separate regions of the spectrum have been accommodated by including in a least-squares fit the 'dark' states ν 9 = 3 and ν 9 = 2; ν 6 = 1. The ν9 = 3 levels interact with ν 3 = 1 via both a- and c-axis Coriolis terms while ν 9 = 2; ν 6 = 1 interacts with ν 8 = 1 via a c-axis Coriolis term. The overall rms error for the transitions is 0.000 345 cm - 1, and the fitted dark states rotational constants are within 0.1% of calculated values based on ν 6 and ν 9 vibration-rotation constants. Six spectral lines of 3ν 9, observed through borrowed intensity from ν 3, have been assigned to confirm the analysis. Spectral analysis by subtraction of simulated intensities (SASSI) was also used to enable the assignment of 4494 CH37ClF2 lines, with Jmax = 74 and Kmax = 42. The dipole moment ratios of the a/c-hybrid, ν 3 and b-type, ν 8 bands are (TMPH1687math001).

  10. 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.

  11. Toward black-box-type full- and reduced-dimensional variational (ro)vibrational computations

    NASA Astrophysics Data System (ADS)

    Mátyus, Edit; Czakó, Gábor; Császár, Attila G.

    2009-04-01

    A black-box-type algorithm is presented for the variational computation of energy levels and wave functions using a (ro)vibrational Hamiltonian expressed in an arbitrarily chosen body-fixed frame and in any set of internal coordinates of full or reduced vibrational dimensionality. To make the required numerical work feasible, matrix representation of the operators is constructed using a discrete variable representation (DVR). The favorable properties of DVR are exploited in the straightforward and numerically exact inclusion of any representation of the potential and the kinetic energy including the G matrix and the extrapotential term. In this algorithm there is no need for an a priori analytic derivation of the kinetic energy operator, as all of its matrix elements at each grid point are computed numerically either in a full- or a reduced-dimensional model. Due to the simple and straightforward definition of reduced-dimensional models within this approach, a fully anharmonic variational treatment of large, otherwise intractable molecular systems becomes available. In the computer code based on the above algorithm, there is no inherent limitation for the maximally coupled number of vibrational degrees of freedom. However, in practice current personal computers allow the treatment of about nine fully coupled vibrational dimensions. Computation of vibrational band origins of full and reduced dimensions showing the advantages and limitations of the algorithm and the related computer code are presented for the water, ammonia, and methane molecules.

  12. 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

  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.

  14. Uniaxial stress study of the ro-vibrational transitions of HD in Si

    NASA Astrophysics Data System (ADS)

    Shi, G. A.

    2005-03-01

    The vibrational spectroscopy of interstitial H2 in Si gave rise to a number of perplexing puzzles that concerned the rotational motion of the defect [1]. Most experiments were interpreted in terms of a static defect whereas theory suggested that there should be a very small barrier to rotation. The position and intensity of the HD vibrational line were also anomalous. The key to the solution of these puzzles was the discovery of a new vibrational line for HD and the recognition that certain ro- vibrational transitions are possible for HD that are not possible for the H2 or D2 homonuclear molecules in Si. H2 in Si is a nearly free rotator after all. New experiments have been performed for HD in Si in which IR spectroscopy combined with uniaxial stress has been used to confirm the assignments of the ro-vibrational transitions of HD that underpin our understanding of H2 in Si. This work is supported by NSF Grant DMR 0403641. 1. M. Stavola, E E. Chen, W.B. Fowler, G.A. Shi, Physica B 340-342, 58 (2003), and references contained therein.

  15. A Study of Ro-vibrational OH Emission from Herbig Ae/Be Stars

    NASA Astrophysics Data System (ADS)

    Brittain, Sean D.; Najita, Joan R.; Carr, John S.; Ádámkovics, Máté; Reynolds, Nickalas

    2016-10-01

    We present a study of ro-vibrational OH and CO emission from 21 disks around Herbig Ae/Be stars. We find that the OH and CO luminosities are proportional over a wide range of stellar ultraviolet luminosities. The OH and CO line profiles are also similar, indicating that they arise from roughly the same radial region of the disk. The CO and OH emission are both correlated with the far-ultraviolet luminosity of the stars, while the polycyclic aromatic hydrocarbon (PAH) luminosity is correlated with the longer wavelength ultraviolet luminosity of the stars. Although disk flaring affects the PAH luminosity, it is not a factor in the luminosity of the OH and CO emission. These properties are consistent with models of UV-irradiated disk atmospheres. We also find that the transition disks in our sample, which have large optically thin inner regions, have lower OH and CO luminosities than non-transition disk sources with similar ultraviolet luminosities. This result, while tentative given the small sample size, is consistent with the interpretation that transition disks lack a gaseous disk close to the star.

  16. Vibrationally Excited HCN around AFGL 2591: A Probe of Protostellar Structure

    NASA Astrophysics Data System (ADS)

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

    2013-03-01

    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 (1010 cm-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. 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.

  18. High-resolution rovibrational spectroscopy of jet-cooled phenyl radical: the ν19 out-of-phase symmetric CH stretch.

    PubMed

    Buckingham, Grant T; Chang, Chih-Hsuan; Nesbitt, David J

    2013-10-01

    Phenyl radical has been studied via sub-Doppler infrared spectroscopy in a slit supersonic discharge expansion source, with assignments for the highest frequency b2 out-of-phase C-H symmetric stretch vibration (ν19) unambiguously confirmed by ≤6 MHz (0.0002 cm(-1)) agreement with microwave ground state combination differences of McMahon et al. [Astrophys. J. 2003, 590, L61-64]. Least squares analysis of over 100 resolved rovibrational peaks in the sub-Doppler spectrum to a Watson Hamiltonian yields precision excited-state rotational constants and a vibrational band origin (ν0 = 3071.8915(4) cm(-1)) consistent with a surprisingly small red-shift (0.9 cm(-1)) with respect to Ar matrix isolation studies of Ellison and co-workers [J. Am. Chem. Soc. 2001, 123, 1977]. Nuclear spin weights and inertial defects confirm the vibrationally averaged planarity and (2)A1 rovibronic symmetry of phenyl radical, with analysis of the rotational constants consistent with a modest C2v distortion of the carbon backbone frame due to partial sp rehybridization of the σ C radical-center. Most importantly, despite the number of atoms (N = 11) and vibrational modes (3N - 6 = 27), phenyl radical exhibits a remarkably clean jet cooled high-resolution IR spectrum that shows no evidence of intramolecular vibrational relaxation (IVR) phenomena such as local or nonlocal perturbations due to strongly coupled nearby dark states. This provides strong support for the feasibility of high-resolution infrared spectroscopy in other aromatic hydrocarbon radical systems.

  19. High-Resolution Rovibrational Spectroscopy of Jet-Cooled Phenyl Radical: The ν19 Out-of-Phase Symmetric CH Stretch

    NASA Astrophysics Data System (ADS)

    Buckingham, Grant T.; Chang, Chih-Hsuan; Nesbitt, David J.

    2013-10-01

    Phenyl radical has been studied via sub-Doppler infrared spectroscopy in a slit supersonic discharge expansion source, with assignments for the highest frequency b2 out-of-phase C-H symmetric stretch vibration (-19) unambiguously confirmed by ≤6 MHz (0.0002 cm-1) agreement with microwave ground state combination differences of McMahon et al. [Astrophys. J. 2003, 590, L61-64]. Least squares analysis of over 100 resolved rovibrational peaks in the sub-Doppler spectrum to a Watson Hamiltonian yields precision excited-state rotational constants and a vibrational band origin (-0 = 3071.8915(4) cm-1) consistent with a surprisingly small red-shift (0.9 cm-1) with respect to Ar matrix isolation studies of Ellison and co-workers [J. Am. Chem. Soc. 2001, 123, 1977]. Nuclear spin weights and inertial defects confirm the vibrationally averaged planarity and 2A1 rovibronic symmetry of phenyl radical, with analysis of the rotational constants consistent with a modest C2v distortion of the carbon backbone frame due to partial sp rehybridization of the σ C radical-center. Most importantly, despite the number of atoms (N = 11) and vibrational modes (3N - 6 = 27), phenyl radical exhibits a remarkably clean jet cooled high-resolution IR spectrum that shows no evidence of intramolecular vibrational relaxation (IVR) phenomena such as local or nonlocal perturbations due to strongly coupled nearby dark states. This provides strong support for the feasibility of high-resolution infrared spectroscopy in other aromatic hydrocarbon radical systems.

  20. Reduced dimension rovibrational variational calculations of the S{sub 1} state of C{sub 2}H{sub 2}. I. Methodology and implementation

    SciTech Connect

    Changala, P. Bryan

    2014-01-14

    The bending and torsional degrees of freedom in S{sub 1} acetylene, C{sub 2}H{sub 2}, are subject to strong vibrational resonances and rovibrational interactions, which create complex vibrational polyad structures even at low energy. As the internal energy approaches that of the barrier to cis-trans isomerization, these energy level patterns undergo further large-scale reorganization that cannot be satisfactorily treated by traditional models tied to local minima of the potential energy surface for nuclear motion. Experimental spectra in the region near the cis-trans transition state have revealed these complicated new patterns. In order to understand near-barrier spectroscopic observations and to predict the detailed effects of cis-trans isomerization on the rovibrational energy level structure, we have performed reduced dimension rovibrational variational calculations of the S{sub 1} state. In this paper, we present the methodological details, several of which require special care. Our calculation uses a high accuracy ab initio potential surface and a fully symmetrized extended complete nuclear permutation inversion group theoretical treatment of a multivalued internal coordinate system that is appropriate for large amplitude bending and torsional motions. We also discuss the details of the rovibrational basis functions and their symmetrization, as well as the use of a constrained reduced dimension rovibrational kinetic energy operator.

  1. 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.

  2. 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.

  3. Rovibrational Levels and Inelastic Scattering of the H_2O-Ar Cluster in Full and Reduced Dimensionality

    NASA Astrophysics Data System (ADS)

    Ndengue, Steve Alexandre; Majumder, Moumita; Dawes, Richard; Gatti, Fabien; Meyer, Hans-Dieter

    2016-06-01

    The Water-Argon cluster is an important system of fundamental and practical interest. It is for example known to be one of the simplest systems capable of manifesting "hydrophobic interactions" and as such is an ideal candidate for the study of those interactions. On the fundamental level, it is a model system for the description of the intermolecular potential, rovibrational states and inelastic scattering of an atom and an asymmetric top van der Waal complex and thus may serve as a test to perform similar work on other systems. Additionally, the description of the H_2O-Ar intermolecular interaction is an important initial step to a deeper understanding of the static and dynamical properties of condensed phases such H_2O doped in large (Ar)_N clusters. We investigate in this work the H_2O-Ar cluster on a global potential energy surface recently generated. We thus compute the rovibrational energy levels of the cluster in the rigid rotor approximation and in full dimensionality using the MCTDH improved relaxation method and compare our results with available experimental measurements and previous calculations. Then, we present inelastic scattering cross-sections of H_2O+Ar collisions obtained in the rigid rotor approximation using time-independent method and time-dependent method, and compare where available results with previous calculations. Finally, we will discuss the extension of the scattering calculations to the full dimensional case and the prospect of studying rovibrational relaxation within accurate time-dependent quantum calculations on similar systems or clusters.

  4. 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

  5. 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)

  6. Incorporation of a Rovibrational Analysis of OC-H_2O Into 6-D Morphed Potentials 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.

    2016-06-01

    Rovibrational transitions associated with tunneling states in the water bending vibration in OC-H_2O and other available spectroscopic data are included in generation of 6-D morphed potentials of the complex. Six-dimension ab initio interaction potentials are initially calculated for the complex to provided the initial functions for the potential morphing. The available spectroscopic data is then used to fit and generate 6-D morphed potentials. Previous prediction of the D_0 of the complex will be incorporated in the analysis. Finally, intermolecular frequencies of the complex will be predicted using the 6-D morphed potentials involving the CO stretching and the H_2O bending vibrations.

  7. 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.

  8. Quantum solvent states and rovibrational spectra of small doped (3)He clusters through the full-configuration-interaction nuclear orbital approach: The ((3)He)(N)-Cl(2)(X) case (N

    PubMed

    de Lara-Castells, María Pilar; Aguirre, Néstor F; Villarreal, Pablo; Barrio, Gerardo Delgado; Mitrushchenkov, Alexander O

    2010-05-21

    A full-configuration-interaction nuclear orbital treatment has been recently developed as a benchmark quantum-chemistry-like method to study small doped (3)He clusters [M. P. de Lara-Castells et al., J. Chem. Phys. 125, 221101 (2006)]. Our objective in this paper is to extend our previous study on ((3)He)(N)-Cl(2)(B) clusters, using an enhanced implementation that allows employing very large one-particle basis sets [M. P. de Lara-Castells et al., J. Chem. Phys. 131, 194101 (2009)], and apply the method to the ((3)He)(N)-Cl(2)(X) case, using both a semiempirical T-shaped and an ab initio He-dopant potential with minima at both T-shaped and linear conformations. Calculations of the ground and low-lying excited solvent states stress the key role played by the anisotropy of the He-dopant interaction in determining the global energies and the structuring of the (3)He atoms around the dopant. Whereas (3)He atoms are localized in a broad belt around the molecular axis in ground-state N-sized complexes with N=1-3, irrespective of using the T-shaped or the ab initio He-dopant potential function, the dopant species becomes fully coated by just four (3)He atoms when the He-dopant potential also has a minimum at linear configurations. However, excited solvent states with a central ring-type clustering of the host molecule are found to be very close in energy with the ground state by using the ab initio potential function. A microscopic analysis of this behavior is provided. Additional simulations of the molecular rovibrational Raman spectra, also including excited solvent states, provide further insights into the importance of proper modeling the anisotropy of the He-dopant interaction in these weakly bound systems and of taking into account the low-lying excitations.

  9. Communication: Ro-vibrational control of chemical reactivity in H+CH₄→ H₂+CH₃: full-dimensional quantum dynamics calculations and a sudden model.

    PubMed

    Welsch, Ralph; Manthe, Uwe

    2014-08-01

    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.

  10. Dissociative electron attachment and vibrational excitation of the chlorine molecule

    NASA Astrophysics Data System (ADS)

    Kolorenč, Přemysl; Horáček, Jiří

    2006-12-01

    This paper is aimed at the theoretical investigation of the inelastic processes taking place in resonant collisions of low-energy electrons with the chlorine molecule. Dissociative electron attachment and vibrational excitation of Cl2 by electron impact is investigated in the energy range 0-1.5eV , where the Σu+2 resonance plays the central role. The calculations were carried out within the framework of the nonlocal resonance model. This approach makes it possible to calculate the integrated cross sections of the above-mentioned processes for a variety of initial and final rovibrational states of the target molecule. The present model is constructed on the basis of ab initio fixed-nuclei R -matrix calculations using the so-called Feshbach-Fano R -matrix method. The Schwinger-Lanczos algorithm was utilized to solve the Lippmann-Schwinger equation describing the motion of the nuclei.

  11. 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.

  12. 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.

  13. 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.

  14. 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

  15. 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

  16. 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

  17. 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.

  18. 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.

  19. 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

  20. 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.

  1. Quartic force fields for excited electronic states: rovibronic reference data for the 1 (2)A' and 1 (2)A″ states of the isoformyl radical, HOC.

    PubMed

    Morgan, W James; Fortenberry, Ryan C

    2015-01-25

    Quartic force fields (QFFs) have been shown to be an effective, accurate, and relatively compact means of computing rovibrational spectroscopic data for numerous molecules with numerous applications. However, excited states have been nearly excluded from the this approach since most accurate QFFs are based on the "gold standard" coupled cluster singles, doubles, and perturbative triples [CCSD(T)] method which is not readily extended to excited states. In this work, rovibronic spectroscopic data is provided for the isoformyl radical, a molecule of significance in combustion and astrochemistry, both through the traditional means of variational access to excited states with CCSD(T) and in the novel extension of QFFs routinely to treat electronically excited states through the standard coupled cluster excited state approach, equation of motion (EOM) CCSD. It is shown here that the new EOM-based QFF provides structural parameters and rotational constants that are quite close to those from a related CCSD(T)-based QFF for the 1 (2)A(″) excited state of HOC. The anharmonic vibrational frequency percent differences between the two QFFs are less than 0.4% for the O-H stretch, less than 1.9% for the C-O stretch, and around 3.0% for the bend. Even so, the pure excited state EOM-QFF anharmonic frequencies are still very good abinitio representations that may be applied to systems where electronically excited states are not variationally accessible. Additionally, rovibrational spectroscopic data is provided for the 1 (2)A(') ground state of HOC and for both the ground and excited state of DOC.

  2. Modelling non-adiabatic effects in H_3^+: Solution of the rovibrational Schrödinger equation with motion-dependent masses and mass surfaces

    NASA Astrophysics Data System (ADS)

    Mátyus, Edit; Szidarovszky, Tamás; Császár, Attila G.

    2014-10-01

    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_3^+, for which a global adiabatic potential energy surface accurate to better than 0.1 cm-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 D3h point-group symmetry is employed. The vibrational mass of the proton in H_3^+ 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^(v)_opt,p=m_nuc,p+0.31224 m_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.

  3. 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.

  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. RESONANT CAVITY EXCITATION SYSTEM

    DOEpatents

    Baker, W.R.; Kerns, Q.A.; Riedel, J.

    1959-01-13

    An apparatus is presented for exciting a cavity resonator with a minimum of difficulty and, more specifically describes a sub-exciter and an amplifier type pre-exciter for the high-frequency cxcitation of large cavities. Instead of applying full voltage to the main oscillator, a sub-excitation voltage is initially used to establish a base level of oscillation in the cavity. A portion of the cavity encrgy is coupled to the input of the pre-exciter where it is amplified and fed back into the cavity when the pre-exciter is energized. After the voltage in the cavity resonator has reached maximum value under excitation by the pre-exciter, full voltage is applied to the oscillator and the pre-exciter is tunned off. The cavity is then excited to the maximum high voltage value of radio frequency by the oscillator.

  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

    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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. 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

  16. 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.

  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. Theoretical studies of rovibrational quenching in atom-diatom collisions: New results on old problems

    NASA Astrophysics Data System (ADS)

    Stancil, P. C.; Yang, B. H.; Balakrishnan, N.; Forrey, R. C.; Bowman, J. M.

    2013-05-01

    Accurate rotational and vibrational deexcitation rate coefficients due to molecular collisions are necessary for the interpretation of observations of interstellar gas from the microwave to the infrared (IR). The far-IR and submillimeter are particularly useful for studying the formation of stars, from nearby nebulae to high-redshift galaxies, which are current observational targets for the Herschel Space Observatory and the Atacama Large Millimeter/submillimeter Array (ALMA). Astrophysical models rely heavily on theoretical estimates due to the difficulty of direct measurements of collisional rate coefficients. We report on our recent calculations of cross sections and rate coefficients for state-to-state transitions of CO induced by H collisions and HCl and HF induced by He collisions using quantum coupled-channel methods. In particular, issues related to the accuracy of potential energy surfaces, the effect of vibrational excitation on pure rotational quenching, and scalings by rotation, vibration, and chemical similarity will be discussed. Work at UGA and Emory is supported by NASA grant No. NNX12AF42G, at Penn State by NSF Grants No. PHY-0854838 and No. PHY-1203228, and at UNLV by NSF Grants No. PHY-0855470 and No. PHY-1205838.

  19. 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.

  20. Pion Production in pN Collisions near Threshold

    SciTech Connect

    Zlomanczuk, Jozef; PROMICE /WASA Collaboration

    2000-12-31

    Measurements of the pp{yields}pp{pi}{sup 0} reaction at 310, 320, 340, 360, 400 and 425 MeV, and quasi-free pn{yields}pp{pi}{sup {minus}} production in pd collisions at 320 MeV have been carried out at the PROMICE/WASA facility at CELSIUS. The pp{yields}pp{pi}{sup 0} differential cross sections have been parameterized and used to deduce the poorly known {sigma}{sub 01} total cross section through the relation: {sigma}{sub 01}=2{sigma}(pn{yields}pp{pi}{sup {minus}}){minus}{sigma}(pp{yields}pp{pi}{sup 0}). Preliminary results show the {sigma}{sub 01} to be of the order of 50% of the {sigma}{sub 11} for the pp{pi}{sup {minus}} excess energy between 8 and 40 MeV.

  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. Electroproduction of. pi. sup 0 on the proton near threshold

    SciTech Connect

    Welch, T.P.; Karen, P.H.; Mitchell, J.H.; Norum, B.E. ); Blok, H.P.; van den Brink, H.B. ); de Jager, C.W.; Jans, E.; Lapikas, L.; de Vries, H.; Wesseling, J. , P. O. Box 41882, 1009 DB Amsterdam ); Bergstrom, J. ); Deady, M. )

    1992-11-09

    The electroproduction of {pi}{sup 0} on the proton was measured from 0 to 2.5 MeV above threshold for virtual-photon 4-momenta of {minus}0.05 and {minus}0.1 (GeV/{ital c}){sup 2}. The sum of the lowest-order contributing multipoles, {ital a}{sub 0}={vert bar}{ital E}{sub 0+}{vert bar}{sup 2}{minus}{epsilon}{sub {ital L}}{vert bar}{ital L}{sub 0+}{vert bar}{sup 2}, was determined with a precision an order of magnitude better than previously possible. Our results for {ital a}{sub 0} are consistent with present calculations. Our extracted value for {vert bar}{ital L}{sub 0+}{vert bar}{sup 2} at the photon point'' is in agreement with recent predictions.

  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. Towards pair production near threshold with unstable particle effective theory

    SciTech Connect

    Beneke, M.; Kauer, N.; Signer, A.; Zanderighi, G.; /Fermilab

    2004-10-01

    We illustrate the use of effective theory techniques to describe processes involving unstable particles close to resonance. First, we present the main ideas in the context of a scalar resonance in an Abelian gauge-Yukawa model. We then outline the necessary modifications to describe W-pair production close to threshold in electron-positron collisions.

  5. Kaon Photoproduction Near Threshold in Six Isospin Channels Revisited

    NASA Astrophysics Data System (ADS)

    Mart, T.

    2016-08-01

    In this talk I review the progress achieved in the investigation of kaon photoproduction on the nucleon near the production threshold. This investigation has been performed by using the so-called isobar model, which makes use of Feynman diagrams for the background terms and the Breit-Wigner multipoles for the resonance terms. The future prospect as well as application of this model in the hadronic sector are also briefly discussed.

  6. 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

  7. 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.

  8. 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.

  9. 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.

  10. 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

  11. Study of the rovibrational intensities of tetrahedral molecules and prediction of the pentad poliade of {sup 12}CD{sub 4}

    SciTech Connect

    Kaarour, A. Ouardi, O. Meskine, M.

    2015-03-30

    The use of tensor models adapted to tetrahedral molecules such CH{sub 4}, SiH{sub 4}, G{sub e}H{sub 4}... that use mathematical tools (group theory, irreducible tensor operators) and the characteristics of symmetrical molecules, gives good results. Starting from an experimental spectrum, we can calculate some parameters of the Hamiltonian and consequently the energy levels. Once the line positions are determined, we calculate the parameters of the dipole moment of these molecules and consequently the rovibrational intensities. Both software STDS and SPVIEW, we determined the parameters of the Hamiltonian and those of the dipole moment.

  12. 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.

  13. 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.

  14. 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.

  15. Ab initio ro-vibrational spectroscopy of the group 11 cyanides: CuCN, AgCN, and AuCN

    NASA Astrophysics Data System (ADS)

    Grant Hill, J.; Mitrushchenkov, Alexander O.; Peterson, Kirk A.

    2013-04-01

    Accurate near-equilibrium potential energy and dipole moment functions have been calculated for the linear coinage-metal cyanides CuCN, AgCN, and AuCN using coupled cluster methods and sequences of correlation consistent basis sets. The explicitly correlated CCSD(T)-F12b method is used for the potential energy surfaces (PESs) with inclusion of core correlation, and is combined with contributions from molecular spin-orbit coupling, scalar relativity, and effects due to higher order electron correlation. The resulting composite PESs are used in both perturbative and variational calculations of the ro-vibrational spectra. In addition to accurate equilibrium geometries, the ro-vibrational spectra are predicted, which are found to be relatively intense in the 200-600 cm-1 range due to the bending and metal-carbon stretching modes. The CN stretch near 2165 cm-1 is also predicted to carry enough intensity to allow its observation by experiment. A strong Fermi-resonance is predicted between the first overtone of the bend and the fundamental of the metal-carbon stretch for both CuCN and AgCN. The heats of formation at 0 K are predicted from their calculated atomization energies to be 89.8, 88.6, and 104.5 kcal mol-1 for CuCN, AgCN, and AuCN, respectively.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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

  2. 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.

  3. 16. EXCITERS, AND SYNCHROSCOPE GAUGE ON WALL. ACTIVE ELECTRIC EXCITER ...

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

    16. EXCITERS, AND SYNCHROSCOPE GAUGE ON WALL. ACTIVE ELECTRIC EXCITER AT REAR; UNUSED WATER-DRIVEN EXCITER IN FOREGROUND. VIEW TO SOUTH-SOUTHWEST. - Santa Ana River Hydroelectric System, SAR-2 Powerhouse, Redlands, San Bernardino County, CA

  4. 4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra

    NASA Astrophysics Data System (ADS)

    Amador, Davi H. T.; de Oliveira, Heibbe C. B.; Sambrano, Julio R.; Gargano, Ricardo; de Macedo, Luiz Guilherme M.

    2016-10-01

    A prolapse-free basis set for Eka-Actinium (E121, Z = 121), numerical atomic calculations on E121, spectroscopic constants and accurate analytical form for the potential energy curve of diatomic E121F obtained at 4-component all-electron CCSD(T) level including Gaunt interaction are presented. The results show a strong and polarized bond (≈181 kcal/mol in strength) between E121 and F, the outermost frontier molecular orbitals from E121F should be fairly similar to the ones from AcF and there is no evidence of break of periodic trends. Moreover, the Gaunt interaction, although small, is expected to influence considerably the overall rovibrational spectra.

  5. 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.

  6. Ab initio potential energy surfaces of HCS+: A study of the ground and the low-lying excited electronic states

    NASA Astrophysics Data System (ADS)

    Kaur, Rajwant; Dhilip Kumar, T. J.

    2016-11-01

    Three dimensional ab initio potential energy surfaces (PESs) have been computed for the ground state and low-lying excited states of HCS+ molecular ion using the internally contracted multi-reference (single and double) configuration interaction and augmented correlation consistent polarized valence quadruple zeta (aug-cc-pVQZ) basis sets. Ground state global PES is analyzed as dissociation of molecular ion into H + CS+. The ground state PES (H + CS+) has been fitted by the inverse power series expansion function. The anisotropy of the surface has been analyzed in terms of the multipolar expansion coefficients for the rigid-rotor surface. The surface will be useful for detailed understanding of collision dynamics in terms of ro-vibrational cross sections and rate coefficients.

  7. 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.

  8. 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.

  9. Non-LTE Effects on the H3+ Rovibrational Population in the Jovian Ionsophere rK Planets: Jupiter, Ionosphere: Modeling

    NASA Astrophysics Data System (ADS)

    Kim, Yong Ha

    2012-04-01

    We investigate non-LTE effects on the hrp\\ level populations to help the analysis of the observed 2 and 3.5 micron hrp\\ emissions from the Jovian ionosphere. We begin by constructing a simple three-level model, in order to compute the intensity ratio of the R(3,4) line in the hot band to the Q(1,0) line in the fundamental band, which have been observed in the Jovian auroral regions. We find that non-LTE effects produce only small changes in the intensity ratios for ambient hto\\ densities less than or equal to 5×1011 cm-3. We then construct two comprehensive models by including all the collisional and radiative transitions between pairs of more than a thousand known hrp\\ rovibrational levels with energies less than 10000 cm-1. By employing these models, we find that the intensity ratios of the lines in the hot and fundamental bands are affected greatly by non-LTE effects, but the details depend sensitively on the number of collisional and radiative transitions included in the models. Non-LTE effects on the rovibrational population become evident at about the same ambient hto\\ densities in the comprehensive models as in the three-level model. However, the models show that rotational temperatures derived from the intensities of rotational lines in the ν_2 and 2ν_2 bands may differ significantly from the ambient temperatures in the non-LTE regime. We find that significant non-LTE effects appear near and above the hrp\\ peak, and that the kinetic temperatures in the Jovian thermospheric temperatures derived from the observed line ratios in the 2 and 3.5 micron hrp\\ emissions are highly model dependent.

  10. 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).

  11. 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

  12. Rovibrational resonance effects in collision-induced electronic energy transfer: I2(E,v=0-2)+CF4

    NASA Astrophysics Data System (ADS)

    Hutchison, J. Matthew; Carlisle, Benjamin R.; Stephenson, Thomas A.

    2006-11-01

    Collisions of I2 in the E(0g +) electronic state with CF4 molecules induce electronic energy transfer to the nearby D, β, and D' ion-pair states. Simulations of dispersed fluorescence spectra reveal collision-induced electronic energy transfer rate constants and final vibrational state distributions within each final electronic state. In comparison with earlier reports on I2(υE=0-2) collisions with He or Ar atoms, we find markedly different dynamics when I2, excited to the same rovibronic states, collides with CF4. Final vibrational state distributions agree with the associated Franck-Condon factors with the initially prepared state to a greater degree than those found with He or Ar collision partners and suggest that internal degrees of freedom in the CF4 molecule represent a substantial means for accepting the accompanying loss of I2 vibronic energy. Comparison of the E →D transfer of I2 excited to the J =23 and J =55 levels of the υE=0 state reveals the onset of specific, nonstatistical dynamics as the available energy is increased above the threshold for excitation of the low frequency ν2 bending mode of CF4.

  13. Progress Toward an Absolute Measurement of Electron Impact Excitation of Si^2+

    NASA Astrophysics Data System (ADS)

    Reisenfeld, D. B.; Janzen, P. H.; Gardner, L. D.; Kohl, J. L.

    1997-04-01

    We are in the process of measuring the electron impact excitation (EIE) absolute rate coefficients for Si^2+(3s^2 ^1S - 3s3p ^1P) and Si^2+(3s3p ^3P^o - 3p^2 ^3P) for energies near threshold. A beams modulation technique with inclined electron and ion beams is being used. The radiation from the excited ions at λ 120.6 nm and λ 130.0 nm is detected using an absolutely calibrated optical system that subtends slightly over π steradians. The population of the Si^2+(3s3p ^3P^o) metastable state in the incident ion beam is determined by making an absolute measurement of the intensity of the λ 189.2 nm light from the beam due to radiative decay of the metastable state(G. P. Layfatis and J. L. Kohl, Phys. Rev. A 36), 59 (1987).. Because of the high density of overlapping resonances above threshold, the cross sections should exhibit a complex energy dependence(D. C. Griffin et al)., Phys. Rev. A 47, 2871 (1993).. We expect to resolve some of this structure. Research progress and the experimental apparatus will be described. There are no previous measurements of EIE in a Mg-like system, nor of EIE in a metastable ion. This work was supported in part by NASA Supporting Research and Technology Program in Solar Physics grant NAGW-1687 and NASA Training Grant NGT-51081.

  14. 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.

  15. 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.

  16. Decoherence at constant excitation

    NASA Astrophysics Data System (ADS)

    Torres, J. M.; Sadurní, E.; Seligman, T. H.

    2012-02-01

    We present a simple exactly solvable extension of the Jaynes-Cummings model by adding dissipation. This is done such that the total number of excitations is conserved. The Liouville operator in the resulting master equation can be reduced to blocks of 4×4 matrices.

  17. Excited states in hydrocarbons

    SciTech Connect

    Lipsky, S.

    1987-01-01

    In this brief review we first summarize some pertinent features of the photophysical properties of excited states of hydrocarbons and the mechanisms by which they transfer energy to solutes and then review their yields and their behavior under fast-electron irradiation conditions. 33 refs.

  18. 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.

  19. 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

  20. 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

  1. 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

  2. Steps Toward Experimental Detection of Molecular Parity Violation: Rovibrational Analysis of the Cf-Stretching Mode and First Overtone of CHFBrI

    NASA Astrophysics Data System (ADS)

    Albert, S.; Albert, K. K.; Quack, M.; Bauerecker, S.

    2009-06-01

    The experimental detection of molecular parity violation Δ_{PV}E is of great interest because of its importance in the understanding of fundamental aspects of molecular dynamics and symmetries. One possible method for this is measuring the rovibrational or rotational frequency shifts in the infrared or microwave spectra of enantiomers. A value of 50 mHz is predicted for vibrational frequency shifts in CHFBrI, which is almost within the range of current infrared and submm wave spectroscopic resolution. We report here IR-spectroscopic results and a first high resolution analysis of the infrared spectrum of CHFBrI. The FTIR spectrum of CHFBrI was recorded at 190 K and 295 K in the regions 600-1300 cm^{-1} and 1800-2350 cm^{-1}. We were able to analyse the rovibrational spectra of CHF^{79}BrI (ν_0 = 1060.81569 cm^{-1}) and CHF^{81}BrI (ν_0 = 1060.77864 cm^{-1}) in the CF-stretching (ν_6) and its overtone regions with band centers ν_0 = 2103.75730 cm^{-1} for CHF^{79}BrI and ν_0 = 2103.65974 cm^{-1} for CHF^{81}BrI. We will discuss a possible application of CO_2 laser quasi-resonant two photon transitions in the overtone region of CHFBrI. Finally, we will show submm spectra of CHFBrI recorded with the Zürich-FASSST spectrometer and discuss how submm wave spectroscopy based on FASSST and phase-locked backward wave oscillators can be used to determine line shifts on the order of mHz. M. Quack, J. Stohner and M. Willeke, Annu. Rev. Phys. Chem. 2008, 59, 741, A. Bakasov, T.K. Ha and M. Quack, J. Chem. Phys. 1998, 109, 7263, R. Berger and M. Quack, J. Chem. Phys. 2000, 112, 3148. M. Quack and J. Stohner, PRL 2000, 84, 3807, M. Quack and J. Stohner. J. Chem. Phys. 2003, 119, 11228. J.K. Laerdahl, P. Schwerdtfeger and H.M. Quiney, PRL 2000, 84, 3811, R. Berger and J.L. Stuber, Mol. Phys. 2007, 105, 41. C. Daussy, T. Marrel, A. Amy-Klein, C. Nguyen, C. Borde and C. Chardonnet, Phys. Rev. Lett. 1999, 83, 1554 S. Albert and M. Quack, ChemPhysChem 2007, 8, 1271 D. T. Petkie

  3. 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.

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. Efficient method for calculations of ro-vibrational states in triatomic molecules near dissociation threshold: Application to ozone

    NASA Astrophysics Data System (ADS)

    Teplukhin, Alexander; Babikov, Dmitri

    2016-09-01

    A method for calculations of rotational-vibrational states of triatomic molecules up to dissociation threshold (and scattering resonances above it) is devised, that combines hyper-spherical coordinates, sequential diagonalization-truncation procedure, optimized grid DVR, and complex absorbing potential. Efficiency and accuracy of the method and new code are tested by computing the spectrum of ozone up to dissociation threshold, using two different potential energy surfaces. In both cases good agreement with results of previous studies is obtained for the lower energy states localized in the deep (˜10 000 cm-1) covalent well. Upper part of the bound state spectrum, within 600 cm-1 below dissociation threshold, is also computed and is analyzed in detail. It is found that long progressions of symmetric-stretching and bending states (up to 8 and 11 quanta, respectively) survive up to dissociation threshold and even above it, whereas excitations of the asymmetric-stretching overtones couple to the local vibration modes, making assignments difficult. Within 140 cm-1 below dissociation threshold, large-amplitude vibrational states of a floppy complex O⋯O2 are formed over the shallow van der Waals plateau. These are assigned using two local modes: the rocking-motion and the dissociative-motion progressions, up to 6 quanta in each, both with frequency ˜20 cm-1. Many of these plateau states are mixed with states of the covalent well. Interestingly, excitation of the rocking-motion helps keeping these states localized within the plateau region, by raising the effective barrier.

  9. 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.

  10. 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.

  11. 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).

  12. AKARI Near-infrared Spectroscopy of the Extended Green Object G318.05+0.09: Detection of CO Fundamental Ro-vibrational Emission

    NASA Astrophysics Data System (ADS)

    Onaka, Takashi; Mori, Tamami; Sakon, Itsuki; Ardaseva, Aleksandra

    2016-10-01

    We present the results of near-infrared (2.5-5.4 μm) long-slit spectroscopy of the extended green object (EGO) G318.05+0.09 with AKARI. Two distinct sources are found in the slit. The brighter source has strong red continuum emission with H2O ice, CO2 ice, and CO gas and ice absorption features at 3.0, 4.25 μm, 4.67 μm, respectively, while the other greenish object shows peculiar emission that has double peaks at around 4.5 and 4.7 μm. The former source is located close to the ultra compact H ii region IRAS 14498-5856 and is identified as an embedded massive young stellar object (YSO). The spectrum of the latter source can be interpreted by blueshifted (-3000 ˜ -6000 km s-1) optically thin emission of the fundamental ro-vibrational transitions (v=1{--}0) of CO molecules with temperatures of 12000-3700 K without noticeable H2 and H i emission. We discuss the nature of this source in terms of outflow associated with the young stellar object and supernova ejecta associated with a supernova remnant.

  13. N2-, O2- and He-collision-induced broadening of sulfur dioxide ro-vibrational lines in the 9.2 μm atmospheric window.

    PubMed

    Tasinato, Nicola; Pietropolli Charmet, Andrea; Stoppa, Paolo; Giorgianni, Santi; Buffa, Giovanni

    2014-01-24

    Sulfur dioxide (SO2) is a molecule of considerable interest for both atmospheric chemistry and astrophysics. In the Earth's atmosphere, it enters in the sulfur cycle and it is ubiquitous present in polluted atmospheres, where it is responsible for acid rains. It is also of astrophysical and planetological importance, being present on Venus and in interstellar clouds. In this work the collisional broadening of a number of ν1 ro-vibrational lines of SO2 perturbed by N2, O2 and He are investigated at room temperature in the 9 μm atmospheric region by means of high resolution tunable diode laser (TDL) infrared spectroscopy. From N2- and O2-broadening coefficients, the broadening parameters of sulfur dioxide in air, useful for atmospheric applications, are derived as well. From the present measurements some conclusions on the quantum number dependence of the N2-, O2- and He-broadening coefficients are drawn. While the J dependence is weak for all the perturbers investigated, different trends with Ka are reported. N2-broadening coefficients show a slight decrease with increasing values of Ka, whereas O2 and He broadening cross sections first increase up to Ka(″)≈6 and then they keep a nearly constant value. A comparison and a brief discussion on the efficiency of self-, N2-, O2- and He-collisional dynamics are given. The data obtained represent a significant analysis on foreign broadening of SO2 useful for atmospheric remote sensing and astrophysical applications.

  14. 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.

  15. 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

  16. N2-, O2- and He-collision-induced broadening of sulfur dioxide ro-vibrational lines in the 9.2 μm atmospheric window

    NASA Astrophysics Data System (ADS)

    Tasinato, Nicola; Pietropolli Charmet, Andrea; Stoppa, Paolo; Giorgianni, Santi; Buffa, Giovanni

    2014-01-01

    Sulfur dioxide (SO2) is a molecule of considerable interest for both atmospheric chemistry and astrophysics. In the Earth's atmosphere, it enters in the sulfur cycle and it is ubiquitous present in polluted atmospheres, where it is responsible for acid rains. It is also of astrophysical and planetological importance, being present on Venus and in interstellar clouds. In this work the collisional broadening of a number of ν1 ro-vibrational lines of SO2 perturbed by N2, O2 and He are investigated at room temperature in the 9 μm atmospheric region by means of high resolution tunable diode laser (TDL) infrared spectroscopy. From N2- and O2-broadening coefficients, the broadening parameters of sulfur dioxide in air, useful for atmospheric applications, are derived as well. From the present measurements some conclusions on the quantum number dependence of the N2-, O2- and He-broadening coefficients are drawn. While the J dependence is weak for all the perturbers investigated, different trends with Ka are reported. N2-broadening coefficients show a slight decrease with increasing values of Ka, whereas O2 and He broadening cross sections first increase up to Ka″≈6 and then they keep a nearly constant value. A comparison and a brief discussion on the efficiency of self-, N2-, O2- and He-collisional dynamics are given. The data obtained represent a significant analysis on foreign broadening of SO2 useful for atmospheric remote sensing and astrophysical applications.

  17. Quantum dynamics of the dissociation of H2 on Cu(100): dependence of the site-reactivity on initial rovibrational state.

    PubMed

    McCormack, D A; Kroes, G J; Olsen, R A; Groeneveld, J A; van Stralen, J N; Baerends, E J; Mowrey, R C

    2000-01-01

    We perform six-dimensional (6D) quantum wavepacket calculations for H2 dissociatively adsorbing on Cu(100) from a variety of rovibrational initial states. The calculations are performed on a new potential energy surface (PES), the construction of which is also detailed. Reaction probabilities are in good agreement with experimental findings. Using a new flux analysis method, we calculate the reaction probability density as a function of surface site and collision energy, for a variety of initial states. This approach is used to study the effects of rotation and vibration on reaction at specific surface sites. The results are explained in terms of characteristics of the PES and intrinsically dynamic effects. An important observation is that, even at low collision energies, reaction does not necessarily proceed predominantly in the region of the minimum potential barrier, but can occur almost exclusively at a site with a higher barrier. This suggests that experimental control of initial conditions could be used to selectively induce reaction at particular surface sites. Our predictions for site-reactivity could be tested using contemporary experimental methods: The calculations predict that, for reacting molecules, there will be a dependence of the quadrupole alignment of j on the incident vibrational state, v. This is a direct result of PES topography in the vicinity of the preferred reaction sites of v = 0 and v = 1 molecules. Invoking detailed balance, evidence for this difference in preferred reaction site of v = 0 and 1 molecules could be obtained through associative desorption experiments.

  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. 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.

  20. 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.

  1. 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.

  2. Studies on the Vibrational and Rovibrational Energies and Vibrational Force Constants of Diatomic Molecular States Using Algebraic and Variational Methods

    NASA Astrophysics Data System (ADS)

    Sun, Weiguo; Hou, Shilin; Feng, Hao; Ren, Weiyi

    2002-09-01

    Alternative expressions for vibrational and rotational spectrum constants and energies of diatomic molecular electronic states based on perturbation theory are suggested. An algebraic method (AM) is proposed to generate a converged full vibrational spectrum from limited energy data, and a potential variational method (PVM) is suggested to produce the vibrational force constants fn and rotational spectrum constants using the perturbation formulae and the AM vibrational constants. The AM and PVM have been applied to study 10 diatomic electronic states: the X1Σ g+ and C1Π u- states of H 2; the X1Σ g+, A3Σ u+, B' 3Σ u-, and B3Π g states of N 2; the X3Σ g-, A3Σ u+, and c1Σ u- states of O 2; and the X1Σ g+ state of Br 2. Calculations show that (1) the AM Eυ max converges to the correct molecular dissociation energy; (2) the AM not only reproduce the input energies, but also generate the Eυ's of high vibrational excited states which may be difficult to obtain experimentally or theoretically; (3) the PVM vibrational force constants fn may be used to measure the relative chemical bondstrengths of different diatomic electronic states for a molecule quantitatively.

  3. 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)

  4. 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}.

  5. The CO2 absorption spectrum in the 2.3 μm transparency window by high sensitivity CRDS: (I) Rovibrational lines

    NASA Astrophysics Data System (ADS)

    Vasilchenko, S.; Konefal, M.; Mondelain, D.; Kassi, S.; Čermák, P.; Tashkun, S. A.; Perevalov, V. I.; Campargue, A.

    2016-11-01

    The absorption of carbon dioxide is very weak near 2.3 μm which makes this transparency window of particular interest for the study of Venus' lower atmosphere. As a consequence of the weakness of the transitions located in this region, previous experimental data are very scarce and spectroscopic databases provide calculated line lists which should be tested and validated by experiment. In this work, we use the Cavity Ring Down Spectroscopy (CRDS) technique for a high sensitivity characterization of the CO2 absorption spectrum in two spectral intervals of the 2.3 μm window: 4248-4257 and 4295-4380 cm-1 which were accessed using a Distributed Feed Back (DFB) diode laser and a Vertical External Cavity Surface Emitting Laser (VECSEL) as light sources, respectively. The achieved sensitivity (noise equivalent absorption, αmin, on the order of 5×10-10 cm-1) allowed detecting numerous new transitions with intensity values down to 5×10-30 cm/molecule. The rovibrational assignments were performed by comparison with available theoretical line lists in particular those obtained at IAO Tomsk using the global effective operator approach. Hot bands of the main isotopologue and 16O12C18O bands were found to be missing in the HITRAN database while they contribute importantly to the absorption in the region. Additional CRDS spectra of a CO2 sample highly enriched in 18O were recorded in order to improve the spectroscopy of this isotopologue. As a result about 700 lines of 16O12C18O, 16O12C17O, 17O12C18O, 12C18O2 and 13C18O2 were newly measured. The status of the different databases (HITRAN, CDSD, variational calculations) in the important 2.3 μm transparency window is discussed. Possible improvements to correct evidenced deficiencies are suggested.

  6. High Resolution Rovibrational Spectroscopy of Jet-Cooled Phenyl Radical: the ν_{19} Out-Of Symmetric C-H Stretch

    NASA Astrophysics Data System (ADS)

    Buckingham, Grant T.; Chang, Chih-Hsuan; Nesbitt, David J.

    2013-06-01

    Phenyl radical has been studied via sub-Doppler infrared spectroscopy in a slit supersonic discharge expansion source, with assignments for the highest frequency b_{2} out-of-phase C-H symmetric stretch vibration (ν_{19}) unambiguously confirmed by ≤ 6 MHz (0.0002 cm^{-1}) agreement with microwave ground state combination differences of McMahon et al. [Astrophys. J. 590, L61-64 (2003)]. Least squares analysis of > 100 resolved rovibrational peaks in the sub-Doppler spectrum to a Watson Hamiltonian yields precision exited-state rotational constants and a vibrational band origin (ν_{0} = 3071.8915(4) cm^{-1}) consistent with a surprisingly small red-shift (0.9 cm^{-1}) with respect to Ar matrix isolation studies of Ellison and coworkers [J. Am. Chem. Soc. 123, 1977 (2001)]. Nuclear spin weights and inertial defects confirm the vibrationally averaged planarity and ^{2}A_{1} rovibronic symmetry of phenyl radical, with analysis of the rotational constants consistent with a modest C_{2v} distortion of the carbon backbone frame due to partial sp rehybridization of the σ C radical-center. Most importantly, despite the number of atoms (N = 11) and vibrational modes (3N-6 = 27), phenyl radical exhibits a remarkably clean jet cooled high resolution IR spectrum that shows no evidence of intramolecular vibrational relaxation (IVR) phenomena such as local or non-local perturbations due to strongly coupled nearby dark states. This provides strong support for the feasibility of high resolution infrared spectroscopy in other cyclic aromatic hydrocarbon radical systems.

  7. 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.

  8. Hydrological excitation of polar motion

    NASA Astrophysics Data System (ADS)

    Nastula, Y.; Kolaczek, B.

    2006-08-01

    Hydrological excitation of the polar motion (HAM) were computed from the available recently hydrological data series (NCEP, ECMWF, CPC water storage and LaD World simulations of global continental water) and compared. Time variable seasonal spectra of these hydrological excitation functions and of the geodetic excitation function of polar motion computed from the polar motion COMB03 data were compared showing big differences in their temporal characteristics and the necessity of the further improvement of the HAM models. Seasonal oscillations of the global geophysical excitation functions (AAM + OAM + HAM) and their time variations were compared also. These hydrological excitation functions do not close the budget of the global geophysical excitation function of polar motion.

  9. Neural Excitability and Singular Bifurcations.

    PubMed

    De Maesschalck, Peter; Wechselberger, Martin

    2015-12-01

    We discuss the notion of excitability in 2D slow/fast neural models from a geometric singular perturbation theory point of view. We focus on the inherent singular nature of slow/fast neural models and define excitability via singular bifurcations. In particular, we show that type I excitability is associated with a novel singular Bogdanov-Takens/SNIC bifurcation while type II excitability is associated with a singular Andronov-Hopf bifurcation. In both cases, canards play an important role in the understanding of the unfolding of these singular bifurcation structures. We also explain the transition between the two excitability types and highlight all bifurcations involved, thus providing a complete analysis of excitability based on geometric singular perturbation theory.

  10. 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.

  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. Coulomb excitation of 31Mg

    NASA Astrophysics Data System (ADS)

    Seidlitz, M.; Mücher, D.; Reiter, P.; Bildstein, V.; Blazhev, A.; Bree, N.; Bruyneel, B.; Cederkäll, J.; Clement, E.; Davinson, T.; Van Duppen, P.; Ekström, A.; Finke, F.; Fraile, L. M.; Geibel, K.; Gernhäuser, R.; Hess, H.; Holler, A.; Huyse, M.; Ivanov, O.; Jolie, J.; Kalkühler, M.; Kotthaus, T.; Krücken, R.; Lutter, R.; Piselli, E.; Scheit, H.; Stefanescu, I.; Van de Walle, J.; Voulot, D.; Warr, N.; Wenander, F.; Wiens, A.

    2011-06-01

    The ground state properties of 31Mg indicate a change of nuclear shape at N = 19 with a deformed Jπ = 1 /2+ intruder state as a ground state, implying that 31Mg is part of the "island of inversion". The collective properties of excited states were the subject of a Coulomb excitation experiment at REX-ISOLDE, CERN, employing a radioactive 31Mg beam. De-excitation γ-rays were detected by the MINIBALL γ-spectrometer in coincidence with scattered particles in a segmented Si-detector. The level scheme of 31Mg was extended. Spin and parity assignment of the 945 keV state yielded 5 /2+ and its de-excitation is dominated by a strong collective M1 transition. Comparison of the transition probabilities of 30,31,32Mg establishes that for the N = 19 magnesium isotope not only the ground state but also excited states are largely dominated by a deformed pf intruder configuration.

  13. 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.

  14. Vibrational excitation induces double reaction.

    PubMed

    Huang, Kai; Leung, Lydie; Lim, Tingbin; Ning, Zhanyu; Polanyi, John C

    2014-12-23

    Electron-induced reaction at metal surfaces is currently the subject of extensive study. Here, we broaden the range of experimentation to a comparison of vibrational excitation with electronic excitation, for reaction of the same molecule at the same clean metal surface. In a previous study of electron-induced reaction by scanning tunneling microscopy (STM), we examined the dynamics of the concurrent breaking of the two C-I bonds of ortho-diiodobenzene physisorbed on Cu(110). The energy of the incident electron was near the electronic excitation threshold of E0=1.0 eV required to induce this single-electron process. STM has been employed in the present work to study the reaction dynamics at the substantially lower incident electron energies of 0.3 eV, well below the electronic excitation threshold. The observed increase in reaction rate with current was found to be fourth-order, indicative of multistep reagent vibrational excitation, in contrast to the first-order rate dependence found earlier for electronic excitation. The change in mode of excitation was accompanied by altered reaction dynamics, evidenced by a different pattern of binding of the chemisorbed products to the copper surface. We have modeled these altered reaction dynamics by exciting normal modes of vibration that distort the C-I bonds of the physisorbed reagent. Using the same ab initio ground potential-energy surface as in the prior work on electronic excitation, but with only vibrational excitation of the physisorbed reagent in the asymmetric stretch mode of C-I bonds, we obtained the observed alteration in reaction dynamics.

  15. 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.

  16. Ab initio ground- and excited-state intermolecular potential energy surfaces for the NO-Ne and NO-Ar van der Waals complexes.

    PubMed

    Cybulski, Hubert; Fernández, Berta

    2012-07-12

    The ground- [NO(X(2)Π)] and excited-state [NO(A(2)Σ(+))] intermolecular potential energy surfaces (IPESs) of the NO-Ne and NO-Ar van der Waals complexes are evaluated using the RCCSD(T) spin-restricted coupled cluster method and d-aug-cc-pVQZ basis set extended with a set of 3s3p2d1f1g midbond functions. These bases are selected from the results of a systematic basis-set convergence study carried out for the NO(A(2)Σ(+))-Ar state. We fit the interaction energies to analytic functions and compare the results to those previously available. The NO-Ar (NO-Ne) IPESs are characterized by absolute minima of -120 and -75 cm(-1) (-58 and -5 cm(-1)) at the ground and first excited state, respectively, located close to the T-shaped geometries for the ground states and at linear dispositions in the case of the excited states. The potentials are further used in the evaluation of the rovibrational spectra of the complexes, and the results are compared to those available in the literature.

  17. 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

  18. Coulomb excitation of 107In

    NASA Astrophysics Data System (ADS)

    DiJulio, D. D.; Cederkall, J.; Fahlander, C.; Ekström, A.; Hjorth-Jensen, M.; Albers, M.; Bildstein, V.; Blazhev, A.; Darby, I.; Davinson, T.; De Witte, H.; Diriken, J.; Fransen, Ch.; Geibel, K.; Gernhäuser, R.; Görgen, A.; Hess, H.; Heyde, K.; Iwanicki, J.; Lutter, R.; Reiter, P.; Scheck, M.; Seidlitz, M.; Siem, S.; Taprogge, J.; Tveten, G. M.; Van de Walle, J.; Voulot, D.; Warr, N.; Wenander, F.; Wimmer, K.

    2013-01-01

    The radioactive isotope 107In was studied using sub-barrier Coulomb excitation at the REX-ISOLDE facility at CERN. Two γ rays were observed during the experiment, corresponding to the low-lying 11/2+ and 3/2- states. The reduced transition probability of the 11/2+ state was determined with the semiclassical Coulomb excitation code gosia2. The result is discussed in comparison to large-scale shell-model calculations, previous unified-model calculations, and earlier Coulomb excitation measurements in the odd-mass In isotopes.

  19. 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.

  20. Resonance Radiation and Excited Atoms

    NASA Astrophysics Data System (ADS)

    Mitchell, Allan C. G.; Zemansky, Mark W.

    2009-06-01

    1. Introduction; 2. Physical and chemical effects connected with resonance radiation; 3. Absorption lines and measurements of the lifetime of the resonance state; 4. Collision processes involving excited atoms; 5. The polarization of resonance radiation; Appendix; Index.

  1. 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.

  2. Excitations of strange bottom baryons

    NASA Astrophysics Data System (ADS)

    Woloshyn, R. M.

    2016-09-01

    The ground-state and first-excited-state masses of Ωb and Ω_{bb} baryons are calculated in lattice QCD using dynamical 2 + 1 flavour gauge fields. A set of baryon operators employing different combinations of smeared quark fields was used in the framework of the variational method. Results for radial excitation energies were confirmed by carrying out a supplementary multiexponential fitting analysis. Comparison is made with quark model calculations.

  3. Exciting Polaritons with Quantum Light.

    PubMed

    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. PMID:26588401

  4. Electron-excited molecule interactions

    SciTech Connect

    Christophorou, L.G. Tennessee Univ., Knoxville, TN . Dept. of Physics)

    1991-01-01

    In this paper the limited but significant knowledge to date on electron scattering from vibrationally/rotationally excited molecules and electron scattering from and electron impact ionization of electronically excited molecules is briefly summarized and discussed. The profound effects of the internal energy content of a molecule on its electron attachment properties are highlighted focusing in particular on electron attachment to vibrationally/rotationally and to electronically excited molecules. The limited knowledge to date on electron-excited molecule interactions clearly shows that the cross sections for certain electron-molecule collision processes can be very different from those involving ground state molecules. For example, optically enhanced electron attachment studies have shown that electron attachment to electronically excited molecules can occur with cross sections 10{sup 6} to 10{sup 7} times larger compared to ground state molecules. The study of electron-excited molecule interactions offers many experimental and theoretical challenges and opportunities and is both of fundamental and technological significance. 54 refs., 15 figs.

  5. 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

  6. 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.

  7. 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

  8. 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

  9. 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

  10. Recurrent Excitation in Neocortical Circuits

    NASA Astrophysics Data System (ADS)

    Douglas, Rodney J.; Koch, Christof; Mahowald, Misha; Martin, Kevan A. C.; Suarez, Humbert H.

    1995-08-01

    The majority of synapses in the mammalian cortex originate from cortical neurons. Indeed, the largest input to cortical cells comes from neighboring excitatory cells. However, most models of cortical development and processing do not reflect the anatomy and physiology of feedback excitation and are restricted to serial feedforward excitation. This report describes how populations of neurons in cat visual cortex can use excitatory feedback, characterized as an effective "network conductance," to amplify their feedforward input signals and demonstrates how neuronal discharge can be kept proportional to stimulus strength despite strong, recurrent connections that threaten to cause runaway excitation. These principles are incorporated into models of cortical direction and orientation selectivity that emphasize the basic design principles of cortical architectures.

  11. 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.

  12. Pair Excitations in Fermi Fluids

    NASA Astrophysics Data System (ADS)

    Böhm, Helga M.; Krotscheck, Eckhard; Schörkhuber, Karl; Springer, Josef

    2006-09-01

    We present a theory of multi-pair excitations in strongly interacting Fermi systems. Based on an equations-of-motion approach for time-dependent pair correlations it leads to a qualitatively new structure of the density-density response function. Our theory reduces to both, i) the "correlated" random-phase approximation (RPA) for fermions if the two-pair excitations are ignored, and ii) the correlated Brillouin-Wigner perturbation theory for bosons in the appropriate limit. The theory preserves the two first energy-weighted sum rules. A familiar problem of the standard RPA is that its zero-sound mode is energetically much higher than found in experiments. The popular cure of introducing an average effective mass in the Lindhard function violates sum rules and describes the physics incorrectly. We demonstrate that the inclusion of correlated pair excitations gives the correct dispersion. As in 4He, a modification of the effective mass is unnecessary also in 3He.

  13. 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.

  14. Calculation of molecular excitation rates

    NASA Astrophysics Data System (ADS)

    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

  15. Magnetically induced pulser laser excitation

    SciTech Connect

    Taylor, R.S.; Leopold, K.E.

    1985-02-15

    A novel excitation scheme has been developed for excimer discharge lasers. The technique uses pulse transformer technology to induce a fast, high voltage pulse directly onto a ground potential laser electrode resulting in the breakdown of the laser gas mix. Saturation of the pulse transformer core inductance then permits efficient energy transfer from the main energy storage circuit into the discharge. When this excitation technique was used in a XeCl laser an output energy density of 2.5 J/l and an overall electrical to optical efficiency of 2% were obtained. The technique appears promising for the development of high energy, high average power excimer lasers.

  16. 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.

  17. 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.

  18. Directional excitation without breaking reciprocity

    NASA Astrophysics Data System (ADS)

    Ramezani, Hamidreza; Dubois, Marc; Wang, Yuan; Shen, Y. Ron; Zhang, Xiang

    2016-09-01

    We propose a mechanism for directional excitation without breaking reciprocity. This is achieved by embedding an impedance matched parity-time symmetric potential in a three-port system. The amplitude distribution within the gain and loss regions is strongly influenced by the direction of the incoming field. Consequently, the excitation of the third port is contingent on the direction of incidence while transmission in the main channel is immune. Our design improves the four-port directional coupler scheme, as there is no need to implement an anechoic termination to one of the ports.

  19. 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...

  20. 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...

  1. 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...

  2. 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)

  3. Communicating the Excitement of Science

    ScienceCinema

    Michael Turner

    2016-07-12

    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).

  4. Collisional excitation of interstellar water

    NASA Technical Reports Server (NTRS)

    Palma, Amedeo; Green, Sheldon; Defrees, D. J.; Mclean, A. D.

    1988-01-01

    Rates for rotational excitation of water molecules in collisions with He atoms have been obtained from a new, accurate theoretical interaction potential. Rates among the lowest 40 ortho levels are given for kinetic temperatures to 1400 K and among the lowest 29 para levels for kinetic temperatures to 800 K.

  5. 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…

  6. 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.

  7. Communicating the Excitement of Science

    SciTech Connect

    Michael Turner

    2009-06-05

    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).

  8. 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…

  9. 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.

  10. Dipole excitations in 96Ru

    NASA Astrophysics Data System (ADS)

    Linnemann, A.; Fransen, C.; Gorska, M.; Jolie, J.; Kneissl, U.; Knoch, P.; Mücher, D.; Pitz, H. H.; Scheck, M.; Scholl, C.; Brentano, P. Von

    2005-12-01

    Candidates for the two-phonon quadrupole-octupole 1- state and the two-phonon mixed-symmetry 1+ms state have been identified in the N=52 isotope 96Ru using the nuclear resonance fluorescence technique at the bremsstrahlung facility of the Stuttgart Dynamitron accelerator. Detailed information on energies, spins, branching ratios, and transition strengths of four new dipole excitations in 96Ru have been obtained. The observed dipole excitations are nearly at the same energies as in 94Mo, and the transition probabilities are comparable to those for the decay of the (2+1⊗3-1)1- and the (2+1⊗2+ms)1+ms states in 94Mo.

  11. Excitation energies from ensemble DFT

    NASA Astrophysics Data System (ADS)

    Borgoo, Alex; Teale, Andy M.; Helgaker, Trygve

    2015-12-01

    We study the evaluation of the Gross-Oliveira-Kohn expression for excitation energies E1-E0=ɛ1-ɛ0+∂E/xc,w[ρ] ∂w | ρ =ρ0. This expression gives the difference between an excitation energy E1 - E0 and the corresponding Kohn-Sham orbital energy difference ɛ1 - ɛ0 as a partial derivative of the exchange-correlation energy of an ensemble of states Exc,w[ρ]. Through Lieb maximisation, on input full-CI density functions, the exchange-correlation energy is evaluated accurately and the partial derivative is evaluated numerically using finite difference. The equality is studied numerically for different geometries of the H2 molecule and different ensemble weights. We explore the adiabatic connection for the ensemble exchange-correlation energy. The latter may prove useful when modelling the unknown weight dependence of the exchange-correlation energy.

  12. 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.

  13. Excitation rates of heavy quarks

    NASA Astrophysics Data System (ADS)

    Canal, C. A.; Santangelo, E. M.; Ducati, M. B.

    1985-06-01

    We obtain the production rates for c, b, and t quarks in deep-inelastic neutrino- (antineutrino-) nucleon interactions, in the standard six-quark model with left-handed couplings. The results are obtained with the most recent mixing parameters and we include a comparison between quark parametrizations. The excitations are calculated separately for each flavor, allowing the understanding of the role of threshold effects when considered through different rescaling variables.

  14. 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.

  15. Local Optical Excitations in Metals

    NASA Astrophysics Data System (ADS)

    Gibbs, Laurence Kay Doon

    Core spectra of p('6) (--->) p('5)s excitations of rare gas, halogen, and alkali impurities located on the surface and in the bulk of host alkali and Mg metals are presented. The data were obtained by means of differential reflectance spectroscopy in the energy range 5-20 eV using synchrotron radiation. In striking contrast to the absorption profiles of the pure alkalis, linear redshifted profiles are observed at dilution for rare gas adsorbates on alkali surfaces, for Cs adsorbed on Mg, and for Cs dispersed in bulk Na as an alloy. When Cs is dispersed in bulk K the sharp edge characteristic of the pure alkalis is observed. The spectra of Cs and Rb adsorbates on alkali surfaces mirror these same trends, but retain a distinct atomic character. A central result of the present research is that the linear profile may be associated with strong coupling of the excitation to the conduction electrons. A criterion for strong coupling is given which depends on the degree to which the excited impurity level mixes with the host conduction band. There is not at present any theory which can explain these observations. Spectra of halogen adsorbates on alkali and Mg surfaces are also presented; it is found that the ground configuration of isolated halogen atoms on these surfaces is ionic. All the impurity-metal complexes are studied at high concentration when impurity-impurity interactions are important.

  16. 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.

  17. 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

  18. 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

  19. 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.

  20. 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.

  1. Self-excited multifractal dynamics

    NASA Astrophysics Data System (ADS)

    Filimonov, V.; Sornette, D.

    2011-05-01

    We introduce the self-excited multifractal (SEMF) model, defined such that the amplitudes of the increments of the process are expressed as exponentials of a long memory of past increments. The principal novel feature of the model lies in the self-excitation mechanism combined with exponential nonlinearity, i.e. the explicit dependence of future values of the process on past ones. The self-excitation captures the microscopic origin of the emergent endogenous self-organization properties, such as the energy cascade in turbulent flows, the triggering of aftershocks by previous earthquakes and the "reflexive" interactions of financial markets. The SEMF process has all the standard stylized facts found in financial time series, which are robust to the specification of the parameters and the shape of the memory kernel: multifractality, heavy tails of the distribution of increments with intermediate asymptotics, zero correlation of the signed increments and long-range correlation of the squared increments, the asymmetry (called "leverage" effect) of the correlation between increments and absolute value of the increments and statistical asymmetry under time reversal.

  2. Time-resolved infrared-spectroscopic observation of relaxation and reaction processes during and after infrared-multiphoton excitation of 12CF3I and 13CF3I with shaped nanosecond pulses

    NASA Astrophysics Data System (ADS)

    Quack, Martin; Schwarz, René; Seyfang, Georg

    1992-06-01

    We have produced shaped infrared laser pulses of several kinds ranging from about 2-100 ns duration using a line tuned CO2 laser combined with intracavity absorbers and a CdTe electro-optical switch. The time-dependent infrared absorption of 12CF3I and 13CF3I during and after infrared-multiphoton excitation with these pulses was followed by means of a line tuned continuous wave-CO2 laser and a fast HgCdTe infrared detector (time resolution about 1 ns). The effective time-dependent absorption cross section shows fluence-dependent decay at large fluence with an effective exponential decay constant kI,σ≂1.12 cm2 J-1. This can be interpreted by first generation and then decay by further radiative pumping of highly excited levels of CF3I. The results have been analyzed by master equation modeling using a nonlinear case B/C master equation for multiphoton excitation and very simple models for the absorption properties of highly excited molecules. After nanosecond excitation to very high levels, one finds unimolecular decay CF3I→CF3+I with distinct rate constants (2±1)×108 and (5±4)×106 s-1, which corresponds to ensembles of molecules differing by one CO2 -laser quantum of energy, in agreement with unimolecular rate theory and master equation models. The most striking observation is a slow, collision-free intramolecular rovibrational redistribution process observed by real time spectroscopy on the nanosecond time scale for molecules excited by modest fluence corresponding to typical average energies of five CO2 laser quanta and somewhat more.

  3. Near threshold {Lambda} and {Sigma}{sup 0} production in pp collisions

    SciTech Connect

    Gasparian, A.; Haidenbauer, J.; Hanhart, C.; Kondratyuk, L.; Speth, J.

    2000-12-31

    The reactions pp {yields} p{Lambda}K{sup +} and pp {yields} p{Sigma}{sup 0}K{sup +} are studied near their thresholds. The strangeness production process is described by the {pi}- and K exchange mechanisms. Effects from the final-state interaction in the hyperon-nucleon system are taken into account rigorously. It is shown that the experimentally observed strong suppression of {Sigma}{sup 0} production compared to {Lambda} production can be explained by a destructive interference between {pi} and K exchange in the reaction pp {yields} p{Sigma}{sup 0}K{sup +}.

  4. Diagrammatic Approach to Meson Production in Proton-Proton Collisions near Threshold

    SciTech Connect

    Kaiser, Norbert

    2000-12-31

    We evaluate the threshold T-matrices for the reactions pp {yields} pp{pi}{sup 0}, pn{pi}{sup +}, pp{eta}, pp{omega},p{Lambda}K{sup +}, and pn {yields} pn{eta} in a relativistic Feynman diagram approach. We employ an effective range approximation to take care of the strong S-wave pN and p{Lambda} final-state interaction. We stress that the heavy baryon formalism is not applicable in the NN-system above {pi}-production threshold due to the large external momentum, {vert_bar}{rvec p}{vert_bar} {approx_equal} {radical}(Mm{sub {pi}}). The magnitudes of the experimental threshold amplitudes extracted from total cross section data, script-A = (2.7{minus}0.3i)fm{sup 4}, script-B = (2.8{minus}1.5i)fm{sup 4}, {vert_bar}script-C{vert_bar} = 1.32 fm{sup 4}, {vert_bar}{Omega}{vert_bar} = 0.53 fm{sup 4}, script-K = {radical}(2{vert_bar}K{sub s}{vert_bar}{sup 2} + {vert_bar}K{sub t}{vert_bar}{sup 2}) = 0.38 fm{sup 4} and {vert_bar}script-D{vert_bar} = 2.3 fm{sup 4} can be reproduced by (long-range) o ne-pion exchange and short-range vector meson exchanges, with the latter giving the largest contributions. Pion loop effects in pp {yields} pp{pi}{sup 0} appear to be small. The presented diagrammatic approach requires further tests via studies of angular distributions and polarization observables.

  5. 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.

  6. Self similar growth of a 1D granular fan under laminar flow near threshold

    NASA Astrophysics Data System (ADS)

    Guerit, Laure; Métivier, François; Devauchelle, Olivier; Lajeunesse, Eric; Barrier, Laurie

    2014-05-01

    Alluvial fans are major sedimentary bodies that make the transition between the reliefs and the sedimentary basins. They are found at the outlet of some drainages catchments, where rivers are free to diverge and avulse, and to depose part of their sedimentary load. Understanding their dynamics of formation and evolution is a great problem of sediment transport. Rivers and fan profiles are usually described as diffusive systems but this is only true if the shear stress exerted on the bed is high compared to the critical shear stress. This might be the case for sand bed rivers, but not for gravel bed rivers, for which it is known that the shear stress is only slightly higher than the critical one. This is why we need to develop a new model to describe the evolution of alluvial fans built by gravel bed rivers. To do this analytically, we work in 1D, with a laminar flow and one grain-size in order to be able to describe both the fluid and the sediment transport. In addition, the conditions of the experiments insured that the boundary shear stress is near the critical value for motion inception of the granular material. Using Taylor expansion, we show that for asymptotically long times, the fan growth is self-similar and can be decomposed into a triangular ``threshold" shape plus a small quadratic deviation. We performed experiments with glass beads and glycerol to test and successfully validate this theory.

  7. Could the observation of X(5568) be a result of the near threshold rescattering effects?

    NASA Astrophysics Data System (ADS)

    Liu, Xiao-Hai; Li, Gang

    2016-08-01

    We investigate the invariant mass distributions of B_sπ via different rescattering processes. The triangle singularity which appears in the rescattering amplitude may simulate the resonance-like bump around 5568 MeV. However, because the scattering B_s^*π → B_sπ is supposed to be weak, if the pertinent background is much larger, it would be hard to ascribe the observation of X(5568) to rescattering effects.

  8. 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

  9. 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.

  10. An ultra low energy biomedical signal processing system operating at near-threshold.

    PubMed

    Hulzink, J; Konijnenburg, M; Ashouei, M; Breeschoten, A; Berset, T; Huisken, J; Stuyt, J; de Groot, H; Barat, F; David, J; Van Ginderdeuren, J

    2011-12-01

    This paper presents a voltage-scalable digital signal processing system designed for the use in a wireless sensor node (WSN) for ambulatory monitoring of biomedical signals. To fulfill the requirements of ambulatory monitoring, power consumption, which directly translates to the WSN battery lifetime and size, must be kept as low as possible. The proposed processing platform is an event-driven system with resources to run applications with different degrees of complexity in an energy-aware way. The architecture uses effective system partitioning to enable duty cycling, single instruction multiple data (SIMD) instructions, power gating, voltage scaling, multiple clock domains, multiple voltage domains, and extensive clock gating. It provides an alternative processing platform where the power and performance can be scaled to adapt to the application need. A case study on a continuous wavelet transform (CWT)-based heart-beat detection shows that the platform not only preserves the sensitivity and positive predictivity of the algorithm but also achieves the lowest energy/sample for ElectroCardioGram (ECG) heart-beat detection publicly reported today.

  11. 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.

  12. 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.

  13. Near Threshold K0Λ Photoproduciton on the Neutron Studied with an Electromagnetic Calorimeter FOREST

    NASA Astrophysics Data System (ADS)

    Tsuchikawa, Y.; Fujimura, H.; Fukasawa, H.; Hashimoto, R.; He, Q.; Honda, Y.; Ishikawa, T.; Iwata, T.; Kaida, S.; Kasagi, J.; Kawano, A.; Kuwasaki, S.; Maeda, K.; Masumoto, S.; Miyabe, M.; Miyahara, F.; Mochizuki, K.; Muramatsu, N.; Nakamura, A.; Nawa, K.; Ogushi, S.; Okada, Y.; Onodera, Y.; Ozawa, K.; Sakamoto, Y.; Sato, M.; Shimizu, H.; Sugai, H.; Suzuki, K.; Tajima, Y.; Takahashi, S.; Taniguchi, Y.; Yamazaki, H.; Yamazaki, R.; Yoshida, H. Y.

    The K0Λ photoproduction has been measured for the incident photon energy ranging from the threshold to 1.15 GeV by using a 4π electromagnetic calorimeter complex FOREST. The large acceptance of FOREST enables us to detect all the final state particles generated by the KS0 to π 0π 0 to 4γ and Λ → pπ- decay chains. The KS0 produced events are clearly observed in the π0π0 invariant mass distributions. The K0 angular distribution for the γn → K0Λ reaction shows flat shape near the threshold, and becomes backward peaking in the high energy region.

  14. 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.

  15. 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).

  16. 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.

  17. 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.

  18. Exclusive measurements of π+/-p-->π+π+/-n near threshold

    NASA Astrophysics Data System (ADS)

    Kermani, M.; Amaudruz, P. A.; Bonutti, F.; Brack, J. T.; Camerini, P.; Felawka, L.; Fragiacomo, E.; Gibson, E. F.; Grion, N.; Hofman, G. J.; Johnson, R. R.; Mathie, E. L.; McFarland, S.; Meier, R.; Ottewell, D.; Raywood, K. J.; Rui, R.; Sevior, M. E.; Smith, G. R.; Tacik, R.

    1998-12-01

    The pion induced pion production reactions π+/-p-->π+π+/-n were studied at projectile incident energies of 223, 243, 264, 284, and 305 MeV, using a cryogenic liquid hydrogen target. The Canadian High Acceptance Orbit Spectrometer was used to detect the two outgoing pions in coincidence. The experimental results are presented in the form of single differential cross sections. Total cross sections obtained by integrating the differential quantities are also reported. In addition, the invariant mass distributions from the (π+π-) channel were fitted to determine the parameters for an extended model based on that of Oset and Vicente-Vacas. We find the model parameters obtained from fitting the (π+π-) data do not describe the invariant mass distributions in the (π+π+) channel.

  19. Velocity-map imaging of near-threshold photoelectrons in Ne and Ar

    NASA Astrophysics Data System (ADS)

    O'Keeffe, P.; Bolognesi, P.; Richter, R.; Moise, A.; Ovcharenko, Y.; King, G. C.; Avaldi, L.

    2011-08-01

    The photoionization of Ne and Ar has been studied in the region between the 2P3/2 and 2P1/2 thresholds using a velocity-map imaging (VMI) spectrometer. The VMI technique provides a two-dimensional overview of the ionization cross section versus photon energy and emission angle. In these regions the neutral Rydberg states converging to the 2P1/2 ion state affect both the ionization cross section and the asymmetry parameter of the photoelectron angular distribution, which both display Fano line shapes. The results are compared with relativistic multichannel quantum-defect calculations.

  20. Alignment of a Molecular Anion via a Shape Resonance in Near-Threshold Photodetachment

    NASA Astrophysics Data System (ADS)

    Lu, Zhou; Continetti, Robert E.

    2007-09-01

    One-color two-photon photodetachment of HOCO- at Ehν=1.60eV accompanied by a measurement of the photoelectron angular distribution (PAD) is used to illustrate a novel approach to the alignment of a molecular anion. A quantitative analysis of the PAD reveals this alignment process is associated with a temporary anion formed by a p-wave shape resonance and the PAD in the two-photon signal is a result of interfering s- and d-partial waves within the atomic approximation. The extracted intensity and phase shift of the partial waves are consistent with the Wigner threshold law for photodetachment.

  1. Near threshold conditions justify critical gradient model for Alvenic mode driven relaxation of fast ions

    NASA Astrophysics Data System (ADS)

    Gorelenkov, Nikolai; Ghantous, Katy; Heidbrink, William; van Zeeland, Michael

    2013-10-01

    Future burning plasma performance will be limited by the constraints to confine energetic superalfvenic fusion products, which can drive several low frequency Alfvénic instabilities. Expected multiple resonances help to justify the model developed recently, called critical gradient or 1.5D reduced quasilinear diffusion model. Similar conditions are expected in burning plasmas with TAE instabilities in a non virulent nonlinear regime. The 1.5D model make use of TAE/RSAEs linear theory. One critical element of the presented model is that it requires averaging over the time comparable to the fast ion slowing down. Another element is that the fast ion diffusion near the resonance does not flatten the distribution function whose gradient is maintained by the collision scattering. Further validations of this model justify its use in case of relatively high collisions. With the parametric plasma dependencies embedded in the model and with the quantitative normalization to NOVA-K growth rates the 1.5D model application to DIII-D experiments is well positioned for validations. Good agreement is summarized here for absolute values of the deduced neutron rate and for the time behavior of fast ion losses near the AE activity thresholds. 1.5D model is applicable for ITER and other BPs. Supported in part by the U.S. Department of Energy under the contract DE-AC02-09CH11466.

  2. 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.

  3. 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.

  4. 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.

  5. Accurate calculation of the K photoionization around the minimum near threshold

    NASA Astrophysics Data System (ADS)

    Theodosiou, Constantine

    2003-05-01

    The accurate prediction of the location of Cooper minima in the photoionization cross sections of alkali metal atoms have been used in the past as a refined test for theoretical calculations. The older measuerements of Hudson and Carter(JOSA 57, 1471 (1967)) for potassium were drastically improved near the minimum by Sandner et al. (Phys. Rev. A 23, 2732 (1981)). The latter work found good overall agreement with the most accurate calculations, but the observed minimum had an overall shift and is clearly narrower than the calculated one. We have revisited the theoretical treatment within the Coulomb approximation with a central potential core approach (CACP)(Phys. Rev. A 30, 2881 (1984)), treating carefully the relativistic effects. We find excellent agreement with the measurements of Sandner et al.. Our study indicates that the improvement stems from the separate treatment of the ɛ p_3/2 and ɛ p_1/2 partial photoionization cross sections, in addition to the inclusion of a realistic central potential to describe the ion core.

  6. 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.

  7. Spurious Excitations in Semiclassical Scattering Theory.

    ERIC Educational Resources Information Center

    Gross, D. H. E.; And Others

    1980-01-01

    Shows how through proper handling of the nonuniform motion of semiclassical coordinates spurious excitation terms are eliminated. An application to the problem of nuclear Coulomb excitation is presented as an example. (HM)

  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. Discovering work excitement among navy nurses.

    PubMed

    Savage, S; Simms, L M; Williams, R A; Erbin-Roesemann, M

    1993-01-01

    An interest in what makes work exciting among Navy Nurse Corps officers led to the use of Simms' work excitement data collection protocol in Navy Medical Centers. Significant levels of work excitement were found among Navy nurses when compared to civilian nurses in non-military settings. Overall, results indicated that Navy nurses are excited about the variety, the leadership/management experiences, and the opportunities for teaching and learning--elements that are the very essence of Navy nursing practice. PMID:8345880

  10. Two-photon excitation of aluminium phthalocyanines

    SciTech Connect

    Meshalkin, Yu P; Alfimov, E E; Makukha, V K; Vasil'ev, N E; Denisov, A N; Ogirenko, A P

    1999-12-31

    A demonstration is given of the feasibility of two-photon excitation of aluminium phthalocyanine and of the pharmaceutical preparation 'Fotosens', used in photodynamic therapy. The excitation source was an Nd:YAG laser emitting at the 1064 nm wavelength. The spectra of the two-photon-excited luminescence were obtained and the two-photon absorption cross sections were determined. (lasers in medicine)

  11. 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)

  12. Turbulent swirling jets with excitation

    NASA Technical Reports Server (NTRS)

    Taghavi, Rahmat; Farokhi, Saeed

    1988-01-01

    An existing cold-jet facility at NASA Lewis Research Center was modified to produce swirling flows with controllable initial tangential velocity distribution. Two extreme swirl profiles, i.e., one with solid-body rotation and the other predominated by a free-vortex distribution, were produced at identical swirl number of 0.48. Mean centerline velocity decay characteristics of the solid-body rotation jet flow exhibited classical decay features of a swirling jet with S - 0.48 reported in the literature. However, the predominantly free-vortex distribution case was on the verge of vortex breakdown, a phenomenon associated with the rotating flows of significantly higher swirl numbers, i.e., S sub crit greater than or equal to 0.06. This remarkable result leads to the conclusion that the integrated swirl effect, reflected in the swirl number, is inadequate in describing the mean swirling jet behavior in the near field. The relative size (i.e., diameter) of the vortex core emerging from the nozzle and the corresponding tangential velocity distribution are also controlling factors. Excitability of swirling jets is also investigated by exciting a flow with a swirl number of 0.35 by plane acoustic waves at a constant sound pressure level and at various frequencies. It is observed that the cold swirling jet is excitable by plane waves, and that the instability waves grow about 50 percent less in peak r.m.s. amplitude and saturate further upstream compared to corresponding waves in a jet without swirl having the same axial mass flux. The preferred Strouhal number based on the mass-averaged axial velocity and nozzle exit diameter for both swirling and nonswirling flows is 0.4.

  13. 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

  14. 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.

  15. High Frequency Chandler Wobble Excitation

    NASA Astrophysics Data System (ADS)

    Seitz, F.; Stuck, J.; Thomas, M.

    2003-04-01

    Variations of Earth rotation on sub-daily to secular timescales are caused by mass redistributions in the Earth system as a consequence of geophysical processes and gravitational influences. Forced oscillations of polar motion are superposed by free oscillations of the Earth, i.e. the Chandler wobble and the free core nutation. In order to study the interactions between externally induced polar motion and the Earth's free oscillations, a non-linear gyroscopic model has been developed. In most of the former investigations on polar motion, the Chandler wobble is introduced as a damped oscillation with predetermined frequency and amplitude. However, as the effect of rotational deformation is a backcoupling mechanism of polar motion on the Earth's rotational dynamics, both period and amplitude of the Chandler wobble are time-dependent when regarding additional excitations from, e.g., atmospheric or oceanic mass redistributions. The gyroscopic model is free of any explicit information concerning amplitude, phase, and period of free oscillations. The characteristics of the Earth's free oscillation is reproduced by the model from rheological and geometrical parameters and rotational deformation is taken into account. This enables to study the time variable Chandler oscillation when the gyro is forced with atmospheric and oceanic angular momentum from the global atmospheric ECHAM3-T21 general circulation model together with the ocean model for circulation and tides OMCT driven by ECHAM including surface pressure. Besides, mass redistributions in the Earth's body due to gravitational and loading deformations are regarded and external torques exerted by Moon and Sun are considered. The numerical results of the gyro are significantly related with the geodetically observed time series of polar motion published by the IERS. It is shown that the consistent excitation is capable to counteract the damping and thus to maintain the Chandler amplitude. Spectral analyses of the ECHAM

  16. Nucleon resonance excitation with CLAS

    SciTech Connect

    R. De Vita; CLAS Collaboration

    2004-09-01

    The study of the baryon spectrum is a fundamental part of the scientific program in Hall B at Jefferson Laboratory. The so called N* program indeed concerns the measurement of the electromagnetic production of exclusive hadronic final states, with the purpose of extracting information on baryon excited states. CLAS, the CEBAF Large Acceptance Spectrometer, is explicitly designed for conducting a broad experimental program in hadronic physics, using the continuous electron beam provided by the laboratory. An overview of the most recent results is presented.

  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. Mechanically-Excited Sessile Drops

    NASA Astrophysics Data System (ADS)

    Chang, Chun-Ti; Bostwick, Joshua; Daniel, Susan; Steen, Paul

    2010-11-01

    The volume and contact-line mobility of a sessile drop determine the frequency response of the drop to mechanical excitation. A useful signature of the drop is its response to a sweep of frequency. At particular frequencies the drop exhibits standing wave patterns of different mode numbers and/or azimuthal, spinning motion. We report observations of the spectrum of standing wave patterns and compare to predictions of a linear stability theory. On the side of application, the results suggest how to tune the pinning-unpinning of a sessile drop in order to maximize its translation.

  19. [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

  20. Volumetric Light-Field Excitation.

    PubMed

    Schedl, David C; Bimber, Oliver

    2016-07-01

    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.

  1. [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.

  2. Volumetric Light-Field Excitation

    NASA Astrophysics Data System (ADS)

    Schedl, David C.; Bimber, Oliver

    2016-07-01

    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.

  3. Gene circuit designs for noisy excitable dynamics.

    PubMed

    Rué, Pau; Garcia-Ojalvo, Jordi

    2011-05-01

    Certain cellular processes take the form of activity pulses that can be interpreted in terms of noise-driven excitable dynamics. Here we present an overview of different gene circuit architectures that exhibit excitable pulses of protein expression, when subject to molecular noise. Different types of excitable dynamics can occur depending on the bifurcation structure leading to the specific excitable phase-space topology. The bifurcation structure is not, however, linked to a particular circuit architecture. Thus a given gene circuit design can sustain different classes of excitable dynamics depending on the system parameters.

  4. 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.

  5. Dual excitation multiphase electrostatic drive

    SciTech Connect

    Niino, Toshiki; Higuchi, Toshiro |; Egawa, Saku

    1995-12-31

    A novel electrostatic drive technology named Dual Excitation Multiphase Electrostatic Drive (DEMED) was presented. A basic DEMED consisted of two plastic films in which 3-phase parallel electrodes were embedded and was driven by a 3-phase ac excitation to the electrodes. Static characteristics of DEMED were calculated and tested and the results agreed very well. Three prototype motors of DEMED were fabricated using commercially available technique. The first prototype consisted of a single slider and stator and generated a linear motion with a slider`s motion range of about 5mm. It weighed 7g and generated a power of 1.6W and a thrust force of 4.4N. The second prototype consisted of 50 layer stack of linear motors, summing their outputs. It weighed 3.6kg and generated a propulsive force of 310N being powered with boosted commercial 3-phase electricity. The third prototype consisted of a rotor and a stator in which electrodes were arranged radially and generated rotational motion. The maximum power of 36mW was generated by the prototype weighing only 260mg for its rotor and stator. From the results of the numerical calculation, a practical design methodology for the motor was determined. An optimal design for a motor employing currently available material and fabrication techniques is provided as an example. Analyses predict that force generation over the interfacial area between the slider and stator of this motor would be 3,900N/m{sup 2}.

  6. Coulomb excitation of Ga73

    NASA Astrophysics Data System (ADS)

    Diriken, J.; Stefanescu, I.; Balabanski, D.; Blasi, N.; Blazhev, A.; Bree, N.; Cederkäll, J.; Cocolios, T. E.; Davinson, T.; Eberth, J.; Ekström, A.; Fedorov, D. V.; Fedosseev, V. N.; Fraile, L. M.; Franchoo, S.; Georgiev, G.; Gladnishki, K.; Huyse, M.; Ivanov, O. V.; Ivanov, V. S.; Iwanicki, J.; Jolie, J.; Konstantinopoulos, T.; Kröll, Th.; Krücken, R.; Köster, U.; Lagoyannis, A.; Lo Bianco, G.; Maierbeck, P.; Marsh, B. A.; Napiorkowski, P.; Patronis, N.; Pauwels, D.; Reiter, P.; Seliverstov, M.; Sletten, G.; van de Walle, J.; van Duppen, P.; Voulot, D.; Walters, W. B.; Warr, N.; Wenander, F.; Wrzosek, K.

    2010-12-01

    The B(E2;Ii→If) values for transitions in 3171Ga40 and 3173Ga42 were deduced from a Coulomb excitation experiment at the safe energy of 2.95 MeV/nucleon using post-accelerated beams of Ga71,73 at the REX-ISOLDE on-line isotope mass separator facility. The emitted γ rays were detected by the MINIBALL γ-detector array, and B(E2;Ii→If) values were obtained from the yields normalized to the known strength of the 2+→0+ transition in the Sn120 target. The comparison of these new results with the data of less neutron-rich gallium isotopes shows a shift of the E2 collectivity toward lower excitation energy when adding neutrons beyond N=40. This supports conclusions from previous studies of the gallium isotopes, which indicated a structural change in this isotopic chain between N=40 and 42. Combined with recent measurements from collinear laser spectroscopy showing a 1/2- spin and parity for the ground state, the extracted results revealed evidence for a 1/2-,3/2- doublet near the ground state in 3173Ga42 differing by at most 0.8 keV in energy.

  7. 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

  8. 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.

  9. 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.

  10. Measurement of Absolute Cross Sections for Excitation of the 2s^2 ^1S - 2s2p ^1P^o Transition in O^4+

    NASA Astrophysics Data System (ADS)

    Smith, Steven J.; Berrington, K. A.

    2005-05-01

    Experimental electron excitation cross sections are reported for the 2s^2 1S - 2s2p^ 1P^o transitions in O^4+ located at 19.689 eV. The JPL electron-cyclotron resonance ion source is utilized [1], along with the electron energy loss method, in a merged electron-ion beams geometry[2]. The center-of-mass interaction energies for the measurements are in the range 18 eV (below threshold) to 30 eV. Data are compared with results of a 26-term R-matrix calculation that includes fine structure explicitly via the Breit-Pauli Hamiltonian [3]. There is good agreement with theoretical results and with previous electron energy-loss measurements [3]. Clear resonance enhancement is observed in both experiment and theoretical results near threshold for this ^1S - ^1P^o transition. J. Lozano and N. Djuric acknowledge support through the NASA-NRC program. This work was carried out at JPL/Caltech and was supported by NASA. [1] J. B. Greenwood, S. J. Smith, A.Chutjian, and E. Pollack, Phys. Rev. A 59 1348, (1999). [2] A. Chutjian, Physica Scripta T110, 203 (2004). [3] M. Bannister et al., Int.J. Mass Spectrometry 192, 39 (1999).

  11. Microwave Excitation In ECRIS plasmas

    SciTech Connect

    Ciavola, G.; Celona, L.; Consoli, F.; Gammino, S.; Maimone, F.; Barbarino, S.; Catalano, R. S.; Mascali, D.; Tumino, L.

    2007-09-28

    A number of phenomena related to the electron cyclotron resonance ion sources (ECRIS) has been better understood recently by means of the improvement of comprehension of the coupling mechanism between microwave generators and ECR plasma. In particular, the two frequency heating and the frequency tuning effect, that permit a remarkable increase of the current for the highest charge states ions, can be explained in terms of modes excitation in the cylindrical cavity of the plasma chamber. Calculations based on this theoretical approach have been performed, and the major results will be presented. It will be shown that the electric field pattern completely changes for a few MHz frequency variations and the changes in ECRIS performances can be correlated to the efficiency of the power transfer between electromagnetic field and plasma.

  12. Coulomb excitation of 107Sn

    NASA Astrophysics Data System (ADS)

    DiJulio, D. D.; Cederkall, J.; Fahlander, C.; Ekström, A.; Hjorth-Jensen, M.; Albers, M.; Bildstein, V.; Blazhev, A.; Darby, I.; Davinson, T.; De Witte, H.; Diriken, J.; Fransen, Ch.; Geibel, K.; Gernhäuser, R.; Görgen, A.; Hess, H.; Iwanicki, J.; Lutter, R.; Reiter, P.; Scheck, M.; Seidlitz, M.; Siem, S.; Taprogge, J.; Tveten, G. M.; Van de Walle, J.; Voulot, D.; Warr, N.; Wenander, F.; Wimmer, K.

    2012-07-01

    The radioactive isotope 107Sn was studied using Coulomb excitation at the REX-ISOLDE facility at CERN. This is the lightest odd-Sn nucleus examined using this technique. The reduced transition probability of the lowest-lying 3/2+ state was measured and is compared to shell-model predictions based on several sets of single-neutron energies relative to 100Sn . Similar to the transition probabilities for the 2+ states in the neutron-deficient even-even Sn nuclei, the measured value is underestimated by shell-model calculations. Part of the strength may be recovered by considering the ordering of the d_{5/2} and g_{7/2} single-neutron states.

  13. Collective excitations of supersymmetric plasma

    SciTech Connect

    Czajka, Alina; Mrowczynski, Stanislaw

    2011-02-15

    Collective excitations of N=1 supersymmetric electromagnetic plasma are studied. Since the Keldysh-Schwinger approach is used, not only equilibrium but also nonequilibrium plasma, which is assumed to be ultrarelativistic, is under consideration. The dispersion equations of photon, photino, electron, and selectron modes are written down and the self-energies, which enter the equations, are computed in the hard loop approximation. The self-energies are discussed in the context of effective action which is also given. The photon modes and electron ones appear to be the same as in the usual ultrarelativistic plasma of electrons, positrons, and photons. The photino modes coincide with the electron ones and the selectron modes are as of a free relativistic massive particle.

  14. 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.

  15. Statistical dynamo theory: Mode excitation.

    PubMed

    Hoyng, P

    2009-04-01

    We compute statistical properties of the lowest-order multipole coefficients of the magnetic field generated by a dynamo of arbitrary shape. To this end we expand the field in a complete biorthogonal set of base functions, viz. B= summation operator_{k}a;{k}(t)b;{k}(r) . The properties of these biorthogonal function sets are treated in detail. We consider a linear problem and the statistical properties of the fluid flow are supposed to be given. The turbulent convection may have an arbitrary distribution of spatial scales. The time evolution of the expansion coefficients a;{k} is governed by a stochastic differential equation from which we infer their averages a;{k} , autocorrelation functions a;{k}(t)a;{k *}(t+tau) , and an equation for the cross correlations a;{k}a;{l *} . The eigenfunctions of the dynamo equation (with eigenvalues lambda_{k} ) turn out to be a preferred set in terms of which our results assume their simplest form. The magnetic field of the dynamo is shown to consist of transiently excited eigenmodes whose frequency and coherence time is given by Ilambda_{k} and -1/Rlambda_{k} , respectively. The relative rms excitation level of the eigenmodes, and hence the distribution of magnetic energy over spatial scales, is determined by linear theory. An expression is derived for |a;{k}|;{2}/|a;{0}|;{2} in case the fundamental mode b;{0} has a dominant amplitude, and we outline how this expression may be evaluated. It is estimated that |a;{k}|;{2}/|a;{0}|;{2} approximately 1/N , where N is the number of convective cells in the dynamo. We show that the old problem of a short correlation time (or first-order smoothing approximation) has been partially eliminated. Finally we prove that for a simple statistically steady dynamo with finite resistivity all eigenvalues obey Rlambda_{k}<0 .

  16. 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.

  17. 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

  18. 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

    2016-06-24

    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.

  19. A Hamiltonian approach to the parametric excitation

    NASA Astrophysics Data System (ADS)

    Leroy, V.; Bacri, J.-C.; Hocquet, T.; Devaud, M.

    2006-05-01

    We propose a solution of the parametrically excited oscillator problem using the Hamiltonian formalism introduced by Glauber. The main advantage is that, within the framework of this formalism, the different possible approximations appear much more naturally than in the standard textbook presentation. Experiments on adiabatic and resonant parametric excitations of a pendulum are presented as an illustration, with particular attention being paid to the role played by the phase of the excitation.

  20. The Dynamics of Small Excitable Systems

    NASA Astrophysics Data System (ADS)

    Jung, Peter; Shuai, Jian-Wei

    2005-03-01

    We consider clusters of sodium ion channels similar as found in the nodes of Ranvier in myelinated neurons. The cluster behaves like excitable systems in the limit of large numbers of ion channels. Small clusters of channels, i.e. small excitable systems, exhibit spontaneous action potentials. We show that small excitable systems exhibit maxima of the spontaneous firing rate and of the response to external stimuli at multiple specific cluster sizes that are universally determined by arithmetic properties of small numbers.

  1. Doubly Excited States in Be III

    NASA Astrophysics Data System (ADS)

    Andersen, T.; Bentzen, S. M.; Poulsen, O.

    1980-01-01

    The triplet spectrum of doubly excited Be III has been studied in the wavelength region of 75-5000 Å in order to test the validity of the theoretical term values reported by Lipsky et al. The beam-foil excitation technique was applied to effectively populate the doubly excited states. The identified lower-lying, doubly excited states 2p2 3P, 2pnp 3P, or 3D, and 2pnd 3P, or 3D (n = 3, 4) show that the theoretical term values should be slightly modified.

  2. Two-photon excitation fluorescence bioassays.

    PubMed

    Hänninen, Pekka; Soukka, Jori; Soini, Juhani T

    2008-01-01

    Application of two-photon excitation of fluorescence in microscopy is one of the major discoveries of the "renaissance" of light microscopy that started in the 1980s. The technique derives its advantages from the biologically "smooth" wavelength of the excitation light and the confinement of the excitation. Difficult, and seemingly nontransparent, samples may be imaged with the technique with good resolution. Although the bioresearch has been concentrating mostly on the positive properties of the technique for imaging, the same properties may be applied successfully to nonimaging bioassays. This article focuses on the development path of two-photon excitation-based assay system. PMID:18596366

  3. 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.

  4. 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.

  5. 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

  6. Vibrational spectra and intramolecular vibrational redistribution in highly excited deuterobromochlorofluoromethane CDBrClF: Experiment and theory

    NASA Astrophysics Data System (ADS)

    Beil, Andreas; Hollenstein, Hans; Monti, Oliver L. A.; Quack, Martin; Stohner, Jürgen

    2000-08-01

    The rovibrational spectra of deuterobromochlorofluoromethane (CDBrClF) were measured at intermediate (0.1 cm-1) and high resolution (0.0024 cm-1 full bandwidth, half-maximum) by interferometric Fourier transform infrared spectroscopy in the range from the far infrared at 200 cm-1 to the near infrared (12 000 cm-1) covering all the fundamentals and CD stretching overtones up to polyad N=5. The spectra are completely analyzed in terms of their vibrational assignments to fundamentals, combinations and overtones. At high excitation the analysis reveals the dominant anharmonic coupling between four high frequency vibrational modes; the CD stretching (ν1), two CD bending (ν2,ν3), and the CF stretching mode (ν4). The analysis is carried out using effective model Hamiltonians including three and four vibrational degrees of freedom. We also present vibrational variational calculations on a grid in a four-dimensional normal coordinate subspace. The potential energy and the dipole moment function are calculated ab initio on this grid using self-consistent field second order Møller-Plesset perturbation theory (MP2). Experimental and theoretical results for band positions and integrated intensities as well as effective spectroscopic parameters are found to be in good agreement. The important anharmonic coupling between the CD chromophore and the CF stretching vibration can be described by an effective cubic Fermi resonance coupling constant ksff'≈(50±10) cm-1, which leads to intramolecular vibrational redistribution between the CD and CF chromophores on the femtosecond time scale. Time dependent intramolecular vibrational redistribution processes in CDBrClF are derived in various representations, including time dependent probability densities ("wave packets") in coordinate space and finally time dependent entropy.

  7. 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

  8. 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.

  9. 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

  10. 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.

  11. The Excited State Spectrum of QCD

    SciTech Connect

    Robert Edwards

    2010-08-01

    The determination of the highly excited state spectrum of baryons within QCD is a major theoretical and experimental challenge. I will present recent results from lattice QCD that give some indications on the structure of these highly excited states, and outline on-going and future work needed for a full determination of the spectrum, including strong decays.

  12. 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

  13. 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…

  14. 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.

  15. 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.

  16. Excitation-scanning hyperspectral imaging microscope

    PubMed Central

    Favreau, Peter F.; Hernandez, Clarissa; Heaster, Tiffany; Alvarez, Diego F.; Rich, Thomas C.; Prabhat, Prashant; Leavesley, Silas J.

    2014-01-01

    Abstract. 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

  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. Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations.

    PubMed

    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.

  19. 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

  20. Localization of electrons and excitations

    NASA Astrophysics Data System (ADS)

    Larsson, Sven

    2006-07-01

    Electrons, electron holes, or excitations in finite or infinite 'multimer systems' may be localized or delocalized. In the theory of Hush, localization depends on the ratio Δ/ λ ( Δ/2 = coupling; λ = reorganization energy). The latter theory has been extended to the infinite system [S. Larsson, A. Klimkāns, Mol. Cryst. Liq. Cryst. 355 (2000) 217]. The metal/insulator transition often takes place abruptly as a function of Δ/ λ. It is argued that localization in a system with un-filled bands cannot be determined on the basis of Mott-Hubbard U alone, but depends on the number of accessible valence states, reorganization energy λ and coupling Δ (=2t). In fact U = 0 does not necessarily imply delocalization. The analysis here shows that there are many different situations for an insulator to metal transition. Charge transfer in doped NiO is characterized by Ni 2+ - Ni 3+ exchange while charge transfer in pure NiO is characterized by a disproportionation 2Ni 2+ → Ni + + Ni 3+. In spite of the great differences between these two cases, U has been applied without discrimination to both. The relevant localization parameters appear to be Δ and λ in the first case, with only two oxidation states, and U, Δ and λ in the second case with three oxidation states. The analysis is extended to insulator-metal transitions, giant magnetic resistance (GMR) and high Tc superconductivity (SC). λ and Δ can be determined quite accurately in quantum mechanical calculations involving only one and two monomers, respectively.

  1. 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

  2. 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.

  3. The Ar-HCl potential energy surface from a global map-facilitated inversion of state-to-state rotationally resolved differential scattering cross sections and rovibrational spectral data

    NASA Astrophysics Data System (ADS)

    Geremia, J. M.; Rabitz, H.

    2001-11-01

    A recently developed global, nonlinear map-facilitated quantum inversion procedure is used to obtain the interaction potential for Ar-HCl(v=0) based on the rotationally resolved state-to-state inelastic cross sections of Lorenz, Westley, and Chandler [Phys. Chem. Chem. Phys. 2, 481 (2000)] as well as rovibrational spectral data. The algorithm adopted here makes use of nonlinear potential→observable maps to reveal the complete family of surfaces that reproduce the observed scattering and spectral data to within its experimental error. A nonlinear analysis is performed on the error propagation from the measured data to the recovered family of potentials. The family of potentials extracted from the inversion data is compared to the Hutson H6(4,3,0) surface [Phys. Chem. 96, 4237 (1992)], which was unable to fully account for the inelastic scattering data [Phys. Chem. Chem. Phys. 2, 481 (2000)]. There is excellent agreement with H6(4,3,0) in the attractive well, where Hutson's surface is considered most reliable. There is also good long-range agreement. However, it is shown that H6(4,3,0) predicts too soft a wall for the linear Ar-HCl configuration and significantly too steep a wall for linear Ar-ClH. These differences account for the systematically backscattered inelastic cross sections computed using the H6(4,3,0) surface. The new, nonlinear inversion results provide a global Ar-HCl interaction potential with reliable error bars that are consistent with all of the experimental data.

  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. Slow excited state phototautomerization in 3-hydroxyisoquinoline.

    PubMed

    Joshi, Neeraj Kumar; Arora, Priyanka; Pant, Sanjay; Joshi, Hem Chandra

    2014-06-01

    In the present work we report the spectral and photophysical properties of 3-hydroxyisoquinoline in various protic/aprotic solvents. Our steady state and time resolved fluorescence data indicates that in the monomer form of 3HIQ phototautomerization can take place in the excited state through excited state intramolecular proton, while as per earlier suggestions phototautomerization in 3HIQ occurs in dimer or complex (in the presence of acetic acid) form. Moreover, we find rather slow tautomerization (occurring on the nanosecond scale). It is found that proton transfer occurs both in the ground as well as excited states and is controlled by the polarity of the solvent.

  6. Surface and bulk excitations in condensed matter

    SciTech Connect

    Ritchie, R.H.

    1988-01-01

    In this lecture collective and single-particle electron excitations of solids will be discussed with emphasis on the properties of metallic and semiconducting materials. However, some of the general properties of long-wavelength collective modes to be discussed are valid for insulators as well, and some considerations apply to nuclear excitations such as optical or acoustical phonons, dipolar plasmons, etc. The concept of elementary excitations in solids, pioneered by Bohm and Pines almost 4 decades ago, has proved to be extremely useful in understanding the properties of systems of many particles, especially in respect to the response to the action of external probes. 32 refs., 12 figs.

  7. 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.

  8. 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}.

  9. 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

  10. 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.

  11. 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.

  12. 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

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. Hydrogen Bonds in Excited State Proton Transfer

    NASA Astrophysics Data System (ADS)

    Horke, D. A.; Watts, H. M.; Smith, A. D.; Jager, E.; Springate, E.; Alexander, O.; Cacho, C.; Chapman, R. T.; Minns, R. S.

    2016-10-01

    Hydrogen bonding interactions between biological chromophores and their surrounding protein and solvent environment significantly affect the photochemical pathways of the chromophore and its biological function. A common first step in the dynamics of these systems is excited state proton transfer between the noncovalently bound molecules, which stabilizes the system against dissociation and principally alters relaxation pathways. Despite such fundamental importance, studying excited state proton transfer across a hydrogen bond has proven difficult, leaving uncertainties about the mechanism. Through time-resolved photoelectron imaging measurements, we demonstrate how the addition of a single hydrogen bond and the opening of an excited state proton transfer channel dramatically changes the outcome of a photochemical reaction, from rapid dissociation in the isolated chromophore to efficient stabilization and ground state recovery in the hydrogen bonded case, and uncover the mechanism of excited state proton transfer at a hydrogen bond, which follows sequential hydrogen and charge transfer processes.

  18. 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.

  19. Probing the excitation spectrum of polariton condensates

    SciTech Connect

    Wouters, Michiel; Carusotto, Iacopo

    2009-03-15

    We propose a four-wave mixing experiment to probe the elementary excitation spectrum of a nonequilibrium Bose-Einstein condensate of exciton-polaritons under nonresonant pumping. Analytical calculations based on mean-field theory show that this method is able to reveal the characteristic negative energy feature of the Bogoliubov dispersion. Numerical simulations including the finite spatial profile of the excitation laser spot and a weak disorder confirm the practical utility of the method for realistic condensates.

  20. 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

  1. 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.

  2. Tailoring dye-sensitized upconversion nanoparticle excitation bands towards excitation wavelength selective imaging

    SciTech Connect

    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 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.

  3. 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

  4. Rovibrationally selected ion-molecule collision study using the molecular beam vacuum ultraviolet laser pulsed field ionization-photoion method: Charge transfer reaction of N2+(X 2Σg+; v+ = 0-2; N+ = 0-9) + Ar

    NASA Astrophysics Data System (ADS)

    Chang, Yih Chung; Xu, Yuntao; Lu, Zhou; Xu, Hong; Ng, C. Y.

    2012-09-01

    We have developed an ion-molecule reaction apparatus for state-selected absolute total cross section measurements by implementing a high-resolution molecular beam vacuum ultraviolet (VUV) laser pulsed field ionization-photoion (PFI-PI) ion source to a double-quadrupole double-octopole ion-guide mass spectrometer. Using the total cross section measurement of the state-selected N2+(v+, N+) + Ar charge transfer (CT) reaction as an example, we describe in detail the design of the VUV laser PFI-PI ion source used, which has made possible the preparation of reactant N2+(X 2Σg+, v+ = 0-2, N+ = 0-9) PFI-PIs with high quantum state purity, high intensity, and high kinetic energy resolution. The PFI-PIs and prompt ions produced in the ion source are shown to have different kinetic energies, allowing the clean rejection of prompt ions from the PFI-PI beam by applying a retarding potential barrier upstream of the PFI-PI source. By optimizing the width and amplitude of the pulsed electric fields employed to the VUV-PFI-PI source, we show that the reactant N2+ PFI-PI beam can be formed with a laboratory kinetic energy resolution of ΔElab = ± 50 meV. As a result, the total cross section measurement can be conducted at center-of-mass kinetic energies (Ecm's) down to thermal energies. Absolute total rovibrationally selected cross sections σ(v+ = 0-2, N+ = 0-9) for the N2+(X 2Σg+; v+ = 0-2, N+ = 0-9) + Ar CT reaction have been measured in the Ecm range of 0.04-10.0 eV, revealing strong vibrational enhancements and Ecm-dependencies of σ(v+ = 0-2, N+ = 0-9). The thermochemical threshold at Ecm = 0.179 eV for the formation of Ar+ from N2+(X; v+ = 0, N+) + Ar was observed by the measured σ(v+ = 0), confirming the narrow ΔEcm spread achieved in the present study. The σ(v+ = 0-2; N+) values obtained here are compared with previous experimental and theoretical results. The theoretical predictions calculated based on the Landau-Zener-Stückelberg formulism are found to be in fair

  5. 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

  6. Atmospheric Excitation of Planetary Normal Modes

    NASA Technical Reports Server (NTRS)

    Tanimoto, Toshiro

    2001-01-01

    The objectives of this study were to: (1) understand the phenomenon of continuous free oscillations of the Earth and (2) examine the idea of using this phenomenon for planetary seismology. We first describe the results on (1) and present our evaluations of the idea (2) in the final section. In 1997, after almost forty years since the initial attempt by Benioff et al, continuous free oscillations of the Earth were discovered. Spheroidal fundamental modes between 2 and 7 millihertz are excited continuously with acceleration amplitudes of about 0.3-0.5 nanogals. The signal is now commonly found in virtually all data recorded by STS-1 type broadband seismometers at quiet sites. Seasonal variation in amplitude and the existence of two coupled modes between the atmosphere and the solid Earth support that these oscillations are excited by the atmosphere. Stochastic excitation due to atmospheric turbulence is a favored mechanism, providing a good match between theory and data. The atmosphere has ample energy to support this theory because excitation of these modes require only 500-10000 W whereas the atmosphere contains about 117 W of kinetic energy. An application of this phenomenon includes planetary seismology, because other planets may be oscillating due to atmospheric excitation. The interior structure of planets could be learned by determining the eigenfrequencies in the continuous free oscillations. It is especially attractive to pursue this idea for tectonically quiet planets, since quakes may be too infrequent to be recorded by seismic instruments.

  7. Tone-excited jet: Theory and experiments

    NASA Technical Reports Server (NTRS)

    Ahuja, K. K.; Lepicovsky, J.; Tam, C. K. W.; Morris, P. J.; Burrin, R. H.

    1982-01-01

    A detailed study to understand the phenomenon of broadband jet-noise amplification produced by upstream discrete-tone sound excitation has been carried out. This has been achieved by simultaneous acquisition of the acoustic, mean velocity, turbulence intensities, and instability-wave pressure data. A 5.08 cm diameter jet has been tested for this purpose under static and also flight-simulation conditions. An open-jet wind tunnel has been used to simulate the flight effects. Limited data on heated jets have also been obtained. To improve the physical understanding of the flow modifications brought about by the upstream discrete-tone excitation, ensemble-averaged schlieren photographs of the jets have also been taken. Parallel to the experimental study, a mathematical model of the processes that lead to broadband-noise amplification by upstream tones has been developed. Excitation of large-scale turbulence by upstream tones is first calculated. A model to predict the changes in small-scale turbulence is then developed. By numerically integrating the resultant set of equations, the enhanced small-scale turbulence distribution in a jet under various excitation conditions is obtained. The resulting changes in small-scale turbulence have been attributed to broadband amplification of jet noise. Excellent agreement has been found between the theory and the experiments. It has also shown that the relative velocity effects are the same for the excited and the unexcited jets.

  8. "Safe" Coulomb excitation of 30Mg.

    PubMed

    Niedermaier, O; Scheit, H; Bildstein, V; Boie, H; Fitting, J; von Hahn, R; Köck, F; Lauer, M; Pal, U K; Podlech, H; Repnow, R; Schwalm, D; Alvarez, C; Ames, F; Bollen, G; Emhofer, S; Habs, D; Kester, O; Lutter, R; Rudolph, K; Pasini, M; Thirolf, P G; Wolf, B H; Eberth, J; Gersch, G; Hess, H; Reiter, P; Thelen, O; Warr, N; Weisshaar, D; Aksouh, F; Van den Bergh, P; Van Duppen, P; Huyse, M; Ivanov, O; Mayet, P; Van de Walle, J; Aystö, J; Butler, P A; Cederkäll, J; Delahaye, P; Fynbo, H O U; Fraile, L M; Forstner, O; Franchoo, S; Köster, U; Nilsson, T; Oinonen, M; Sieber, T; Wenander, F; Pantea, M; Richter, A; Schrieder, G; Simon, H; Behrens, T; Gernhäuser, R; Kröll, T; Krücken, R; Münch, M; Davinson, T; Gerl, J; Huber, G; Hurst, A; Iwanicki, J; Jonson, B; Lieb, P; Liljeby, L; Schempp, A; Scherillo, A; Schmidt, P; Walter, G

    2005-05-01

    We report on the first radioactive beam experiment performed at the recently commissioned REX-ISOLDE facility at CERN in conjunction with the highly efficient gamma spectrometer MINIBALL. Using 30Mg ions accelerated to an energy of 2.25 MeV/u together with a thin (nat)Ni target, Coulomb excitation of the first excited 2+ states of the projectile and target nuclei well below the Coulomb barrier was observed. From the measured relative deexcitation gamma-ray yields the B(E2;0(+)gs-->2(+)1) value of 30Mg was determined to be 241(31)e2 fm4. Our result is lower than values obtained at projectile fragmentation facilities using the intermediate-energy Coulomb excitation method, and confirms the theoretical conjecture that the neutron-rich magnesium isotope 30Mg resides outside the "island of inversion."

  9. Bernoulli excitation and detection of gas bubbles.

    PubMed

    Telling, R H; Walton, A J

    2001-10-01

    A simple method is proposed for detecting and sizing bubbles in pipeline fluid flow. This is based on changing the pressure of the fluid, which in turn excites volume oscillations in the bubble. If the change in pressure is of sufficient brevity and magnitude, the transient distortion results in excitation of the bubble into radiative oscillation at its natural frequency. In a moving fluid, the Bernoulli equation predicts that such a pressure change can be achieved through a suitable gradient in the flow velocity. In the experiments described here, this is achieved by altering the cross-sectional area of the pipe in which the fluid is flowing. We demonstrate the efficacy of this excitation method and, by detecting the radiated sound using a nearby hydrophone, determine the size of individual bubbles from their characteristic oscillation frequency.

  10. Charge-displacement analysis for excited states

    SciTech Connect

    Ronca, Enrico Tarantelli, Francesco; Pastore, Mariachiara Belpassi, Leonardo; De Angelis, Filippo; Angeli, Celestino; Cimiraglia, Renzo

    2014-02-07

    We extend the Charge-Displacement (CD) analysis, already successfully employed to describe the nature of intermolecular interactions [L. Belpassi et al., J. Am. Chem. Soc. 132, 13046 (2010)] and various types of controversial chemical bonds [L. Belpassi et al., J. Am. Chem. Soc. 130, 1048 (2008); N. Salvi et al., Chem. Eur. J. 16, 7231 (2010)], to study the charge fluxes accompanying electron excitations, and in particular the all-important charge-transfer (CT) phenomena. We demonstrate the usefulness of the new approach through applications to exemplary excitations in a series of molecules, encompassing various typical situations from valence, to Rydberg, to CT excitations. The CD functions defined along various spatial directions provide a detailed and insightful quantitative picture of the electron displacements taking place.

  11. Charge-displacement analysis for excited states

    NASA Astrophysics Data System (ADS)

    Ronca, Enrico; Pastore, Mariachiara; Belpassi, Leonardo; De Angelis, Filippo; Angeli, Celestino; Cimiraglia, Renzo; Tarantelli, Francesco

    2014-02-01

    We extend the Charge-Displacement (CD) analysis, already successfully employed to describe the nature of intermolecular interactions [L. Belpassi et al., J. Am. Chem. Soc. 132, 13046 (2010)] and various types of controversial chemical bonds [L. Belpassi et al., J. Am. Chem. Soc. 130, 1048 (2008); N. Salvi et al., Chem. Eur. J. 16, 7231 (2010)], to study the charge fluxes accompanying electron excitations, and in particular the all-important charge-transfer (CT) phenomena. We demonstrate the usefulness of the new approach through applications to exemplary excitations in a series of molecules, encompassing various typical situations from valence, to Rydberg, to CT excitations. The CD functions defined along various spatial directions provide a detailed and insightful quantitative picture of the electron displacements taking place.

  12. Asymptotic wave propagation in excitable media.

    PubMed

    Bernus, Olivier; Vigmond, Edward

    2015-07-01

    Wave shape and velocity are important issues in reaction-diffusion systems, and are often the result of competition in media with heterogeneous conduction properties. Asymptotic wave front propagation at maximal conduction velocity has been previously reported in the context of anisotropic cardiac tissue, but it is unknown whether this is a universal property of excitable tissues where conduction velocity can be locally modulated by mechanisms other than anisotropy. Here, we investigate the impact of conduction heterogeneities and boundary effects on wave propagation in excitable media. Following a theoretical analysis, we find that wave-front cusps occur where local velocity is reduced and that asymptotic wave fronts propagate at the maximal translational conduction velocity. Simulations performed in different reaction-diffusion systems, including cardiac tissue, confirm our theoretical findings. We conclude that this property can be found in a wide range of reaction-diffusion systems with excitable dynamics and that asymptotic wave-front shapes can be predicted.

  13. Shear layer excitation, experiment versus theory

    NASA Technical Reports Server (NTRS)

    Bechert, D. W.; Stahl, B.

    1984-01-01

    The acoustical excitation of shear layers is investigated. Acoustical excitation causes the so-called orderly structures in shear layers and jets. Also, the deviations in the spreading rate between different shear layer experiments are due to the same excitation mechanism. Measurements in the linear interaction region close to the edge from which the shear layer is shed are examined. Two sets of experiments (Houston 1981 and Berlin 1983/84) are discussed. The measurements were carried out with shear layers in air using hot wire anemometers and microphones. The agreement between these measurements and the theory is good. Even details of the fluctuating flow field correspond to theoretical predictions, such as the local occurrence of negative phase speeds.

  14. Artificial Excitation of Schumann Resonance with HAARP

    NASA Astrophysics Data System (ADS)

    Streltsov, A. V.; Chang, C. L.

    2014-12-01

    We report results from the experiment aimed at the artificial excitation of extremely-low-frequency (ELF) electromagnetic waves with frequencies corresponding to the frequency of Schumann resonance (typically, 7.5 - 8.0 Hz frequency range). Electromagnetic waves with these frequencies can form a standing pattern inside the spherical cavity formed by the surface of the earth and the ionosphere. In the experiment the ELF waves were excited by heating the ionosphere with X-mode HF electromagnetic waves generated by the High Frequency Active Auroral Research Program (HAARP) facility in Alaska. The experiment demonstrates that heating of the ionosphere can excite relatively large-amplitude electromagnetic waves with frequencies in the range of the Schumann resonance, when the ionosphere has a strong F-layer and an electric field greater than 5 mV/m is present in the E-region.

  15. Asymmetric Magnon Excitation by Spontaneous Toroidal Ordering

    NASA Astrophysics Data System (ADS)

    Hayami, Satoru; Kusunose, Hiroaki; Motome, Yukitoshi

    2016-05-01

    The effects of spontaneous toroidal ordering on magnetic excitation are theoretically investigated for a localized spin model that includes a staggered Dzyaloshinsky-Moriya interaction and anisotropic exchange interactions, which arise from the antisymmetric spin-orbit coupling and the multiorbital correlation effect. We show that the model exhibits a Néel-type antiferromagnetic order, which simultaneously accompanies a ferroic toroidal order. We find that the occurrence of toroidal order modulates the magnon dispersion in an asymmetric way with respect to the wave number: a toroidal dipole order on the zigzag chain leads to a band-bottom shift, while a toroidal octupole order on the honeycomb lattice gives rise to a valley splitting. These asymmetric magnon excitations could be a source of unusual magnetic responses, such as nonreciprocal magnon transport. A variety of modulations are discussed while changing the lattice and magnetic symmetries. The implications regarding candidate materials for asymmetric magnon excitations are presented.

  16. Excitation of gravity waves in common envelopes

    NASA Technical Reports Server (NTRS)

    Soker, Noam

    1992-01-01

    We study the excitation of gravity waves by a low-mass companion orbiting inside the envelope of a giant star, concentrating on brown dwarfs inside the envelope of asymptotic giant branch stars. Efficient g-wave excitations occur only after the brown dwarf has spiraled-in to the radiative zone, well inside the envelope, of the asymptotic giant branch star. The brown dwarf excites g-waves when its orbital radius is about 3-10 solar radii. At this stage of the evolution the envelope mass is below 0.1 solar mass. The g-waves propagate inward from the secondary orbit, carrying angular momentum and energy. We find that the angular momentum transport leads to an efficient spin-up of the inner envelopes. The differential rotation between the envelope and core and nonlinear wave effects, can cause a mixing of heavy elements from the core to the envelope.

  17. Nanoscale control of phonon excitations in graphene

    PubMed Central

    Kim, Hyo Won; Ko, Wonhee; Ku, JiYeon; Jeon, Insu; Kim, Donggyu; Kwon, Hyeokshin; Oh, Youngtek; Ryu, Seunghwa; Kuk, Young; Hwang, Sung Woo; Suh, Hwansoo

    2015-01-01

    Phonons, which are collective excitations in a lattice of atoms or molecules, play a major role in determining various physical properties of condensed matter, such as thermal and electrical conductivities. In particular, phonons in graphene interact strongly with electrons; however, unlike in usual metals, these interactions between phonons and massless Dirac fermions appear to mirror the rather complicated physics of those between light and relativistic electrons. Therefore, a fundamental understanding of the underlying physics through systematic studies of phonon interactions and excitations in graphene is crucial for realising graphene-based devices. In this study, we demonstrate that the local phonon properties of graphene can be controlled at the nanoscale by tuning the interaction strength between graphene and an underlying Pt substrate. Using scanning probe methods, we determine that the reduced interaction due to embedded Ar atoms facilitates electron–phonon excitations, further influencing phonon-assisted inelastic electron tunnelling. PMID:26109454

  18. Excitation spectrum of the attractive Hubbard model

    SciTech Connect

    Micnas, R.; Pedersen, M.H.; Schafroth, S.; Schneider, T.; Rodriguez-Nunez, J.J.; Beck, H.

    1995-12-01

    We study excitation-spectrum and normal-state properties of the two-dimensional attractive Hubbard model using the conserving, self-consistent {ital T}-matrix formalism in the intermediate coupling regime and at low electron concentration. Numerical results are presented for one-particle and two-particle excitation spectra, the one-particle momentum distribution, the chemical potential, and the static spin susceptibility. For a coupling strength of {ital U}/{ital t}=4.0, the one-particle spectral function, {ital A}(k,{omega}), shows two peaks of different weights. One peak can be associated with pair formation, whereas the other corresponds to renormalized quasiparticle excitation. It turns out that the two-band feature is reasonably well described by an ansatz for {ital A}(k,{omega}), which satisfies the first four frequency moments.

  19. Excited light meson spectroscopy from lattice QCD

    SciTech Connect

    Christopher Thomas, Hadron Spectrum Collaboration

    2012-04-01

    I report on recent progress in calculating excited meson spectra using lattice QCD, emphasizing results and phenomenology. With novel techniques we can now extract extensive spectra of excited mesons with high statistical precision, including spin-four states and those with exotic quantum numbers. As well as isovector meson spectra, I will present new calculations of the spectrum of excited light isoscalar mesons, something that has up to now been a challenge for lattice QCD. I show determinations of the flavor content of these mesons, including the eta-eta' mixing angle, providing a window on annihilation dynamics in QCD. I will also discuss recent work on using lattice QCD to map out the energy-dependent phase shift in pi-pi scattering and future applications of the methodology to the study of resonances and decays.

  20. SULFUR CHEMISTRY IN THE INTERSTELLAR MEDIUM: THE EFFECT OF VIBRATIONAL EXCITATION OF H{sub 2} IN THE REACTION S{sup +}+H{sub 2} →SH{sup +}+H

    SciTech Connect

    Zanchet, Alexandre; Herrero, Victor J.; Agúndez, Marcelino; Aguado, Alfredo; Roncero, Octavio

    2013-11-01

    Specific rate constants for the S{sup +}+H{sub 2} reaction are calculated using the ground quartet state potential energy surface and quasi-classical trajectories method. The calculations are performed for H{sub 2} in different vibrational states v = 0-4 and thermal conditions for rotational and translational energies. The calculations lead to slow rate constants for the H{sub 2} vibrational levels v = 0, 1, but a significant enhancement of reactivity is observed when v > 1. The inverse reaction is also studied and rate constants for v = 0 are presented. For comparison, we also recompile previous results of state-to-state rate constants of the C{sup +}+H{sub 2} for H{sub 2} in rovibrational state v, j = (0,0), (1,0), (1,1), and (2,0). The calculated rate coefficients are fitted using an improved form of the standard three-parameter Arrhenius-like equation, which is found to be very accurate in fitting rate constants over a wide range of temperatures (10-4000 K). We investigate the impact of the calculated rate coefficients on the formation of SH{sup +} in the photon-dominated region Orion Bar and find an abundance enhancement of nearly three orders of magnitude when the reaction of S{sup +} with vibrationally excited H{sub 2} is taken into account. The title reaction is thus one of the principal mechanisms in forming SH{sup +} in interstellar clouds.

  1. Effects of the rotational excitation of D{sub 2} and of the potential energy surface on the H{sup +}+D{sub 2}{yields}HD+D{sup +} reaction

    SciTech Connect

    Gonzalez-Lezana, T.; Honvault, P.; Jambrina, P. G.; Aoiz, F. J.; Launay, J.-M.

    2009-07-28

    The H{sup +}+D{sub 2}{yields}HD+D{sup +} reaction has been theoretically investigated by means of an exact quantum mechanical approach, a quasiclassical trajectory method, and two statistical methods based in the propagation of either wave functions or trajectories. The study addresses the possible changes on the overall dynamics of the title reaction when the D{sub 2} diatom is rotationally excited to its v=0, j=1 state. In addition, the reactivity for the ground rotational state on two different potential energy surfaces (PESs), namely, the surface by Aguado et al. [J. Chem. Phys. 112, 1240 (2000)] and the PES by Kamisaka et al. [J. Chem. Phys. 116, 654 (2002)], is examined. Reaction probabilities and cross sections at 0.524 and 0.1 eV collision energies are calculated. The major differences with respect to the reaction initiated with D{sub 2} in its ground rovibrational state are observed for the lowest collision energy E{sub c}=0.1 eV. Differential cross sections have been found to depend to some extend on the PES employed. In addition, at E{sub c}=0.1 eV further discrepancies in the total and rotational cross sections are noticeable.

  2. Electron-impact vibrational excitation of cyclopropane

    SciTech Connect

    Čurík, R. Čársky, P.; Allan, M.

    2015-04-14

    We report a very detailed test of the ab initio discrete momentum representation (DMR) method of calculating vibrational excitation of polyatomic molecules by electron impact, by comparison of its results with an extensive set of experimental data, covering the entire range of scattering angles from 10{sup ∘} to 180{sup ∘} and electron energies from 0.4 to 20 eV. The DMR calculations were carried out by solving the two-channel Lippmann-Schwinger equation in the momentum space, and the interaction between the scattered electron and the target molecule was described by exact static-exchange potential corrected by a density functional theory (DFT) correlation-polarization interaction that models target’s response to the field of incoming electron. The theory is found to quantitatively reproduce the measured spectra for all normal modes, even at the difficult conditions of extreme angles and at low energies, and thus provides full understanding of the excitation mechanism. It is shown that the overlap of individual vibrational bands caused by limited experimental resolution and rotational excitation must be properly taken into account for correct comparison of experiment and theory. By doing so, an apparent discrepancy between published experimental data could be reconciled. A substantial cross section is found for excitation of the non-symmetric HCH twisting mode ν{sub 4} of A{sub 1}{sup ″} symmetry by the 5.5 eV A{sub 2}{sup ′} resonance, surprisingly because the currently accepted selection rules predict this process to be forbidden. The DMR theory shows that the excitation is caused by an incoming electron in an f-wave of A{sub 2}{sup ′} symmetry which causes excitation of the non-symmetric HCH twisting mode ν{sub 4} of the A{sub 1}{sup ″} symmetry and departs in p- and f-waves of A{sub 2}{sup ″} symmetry.

  3. BROADBAND EXCITATION IN NUCLEAR MAGNETIC RESONANCE

    SciTech Connect

    Tycko, R.

    1984-10-01

    Theoretical methods for designing sequences of radio frequency (rf) radiation pulses for broadband excitation of spin systems in nuclear magnetic resonance (NMR) are described. The sequences excite spins uniformly over large ranges of resonant frequencies arising from static magnetic field inhomogeneity, chemical shift differences, or spin couplings, or over large ranges of rf field amplitudes. Specific sequences for creating a population inversion or transverse magnetization are derived and demonstrated experimentally in liquid and solid state NMR. One approach to broadband excitation is based on principles of coherent averaging theory. A general formalism for deriving pulse sequences is given, along with computational methods for specific cases. This approach leads to sequences that produce strictly constant transformations of a spin system. The importance of this feature in NMR applications is discussed. A second approach to broadband excitation makes use of iterative schemes, i.e. sets of operations that are applied repetitively to a given initial pulse sequences, generating a series of increasingly complex sequences with increasingly desirable properties. A general mathematical framework for analyzing iterative schemes is developed. An iterative scheme is treated as a function that acts on a space of operators corresponding to the transformations produced by all possible pulse sequences. The fixed points of the function and the stability of the fixed points are shown to determine the essential behavior of the scheme. Iterative schemes for broadband population inversion are treated in detail. Algebraic and numerical methods for performing the mathematical analysis are presented. Two additional topics are treated. The first is the construction of sequences for uniform excitation of double-quantum coherence and for uniform polarization transfer over a range of spin couplings. Double-quantum excitation sequences are demonstrated in a liquid crystal system. The

  4. Electron-impact vibrational excitation of cyclopropane.

    PubMed

    Čurík, R; Čársky, P; Allan, M

    2015-04-14

    We report a very detailed test of the ab initio discrete momentum representation (DMR) method of calculating vibrational excitation of polyatomic molecules by electron impact, by comparison of its results with an extensive set of experimental data, covering the entire range of scattering angles from 10° to 180° and electron energies from 0.4 to 20 eV. The DMR calculations were carried out by solving the two-channel Lippmann-Schwinger equation in the momentum space, and the interaction between the scattered electron and the target molecule was described by exact static-exchange potential corrected by a density functional theory (DFT) correlation-polarization interaction that models target's response to the field of incoming electron. The theory is found to quantitatively reproduce the measured spectra for all normal modes, even at the difficult conditions of extreme angles and at low energies, and thus provides full understanding of the excitation mechanism. It is shown that the overlap of individual vibrational bands caused by limited experimental resolution and rotational excitation must be properly taken into account for correct comparison of experiment and theory. By doing so, an apparent discrepancy between published experimental data could be reconciled. A substantial cross section is found for excitation of the non-symmetric HCH twisting mode ν4 of A1 (″) symmetry by the 5.5 eV A2 (') resonance, surprisingly because the currently accepted selection rules predict this process to be forbidden. The DMR theory shows that the excitation is caused by an incoming electron in an f-wave of A2 (') symmetry which causes excitation of the non-symmetric HCH twisting mode ν4 of the A1 (″) symmetry and departs in p- and f-waves of A2 (″) symmetry. PMID:25877583

  5. Optical Excitation and Probing of Bottle Microresonators

    NASA Astrophysics Data System (ADS)

    Murugan, G. Senthil; Wilkinson, J. S.; Zervas, M. N.

    2010-11-01

    Fiber bottle microresonators supporting helical whispering gallery modes and exhibiting field maxima symmetrically located on either side of the neck of the bottle have been demonstrated. Channel dropping characteristics have been studied experimentally for the first time in this type of microresonator, using tapered excitation and probe fibers symmetrically placed on both sides of the bottle microresonator. Selective excitation on one side of the bottle microresonator leads to symmetrically located turning points and power localization on both sides of the bottle, leading to the potential to construct add-drop filters.

  6. The resonance Raman excitation profile of fucoxanthin

    NASA Astrophysics Data System (ADS)

    Ballard, L. J.; Glasgow, L. A.; Hoskins, L. C.; Krohe, T.

    1989-01-01

    The resonance Raman excitation profiles (RREPs) of the ν 1 and ν 2 vibrations of fucoxanthin in acetone and toluene solvents have been studied. Fucoxanthin, which is a predominant pigment in marine seaweed and phytoplankton, has several structural differences from carotenoids for which excitation profiles have been determined. The RREPs for fucoxanthin are interpreted in terms of a two-mode model and show a B2 value which is approximately 20% lower than for carotenoids like β-carotene and lutein which occur in higher plants. Excellent fits between experimental data and the theoretical model were observed in both solvents.

  7. Charmonium excited state spectrum in lattice QCD

    SciTech Connect

    Jozef Dudek; Robert Edwards; Nilmani Mathur; David Richards

    2008-02-01

    Working with a large basis of covariant derivative-based meson interpolating fields we demonstrate the feasibility of reliably extracting multiple excited states using a variational method. The study is performed on quenched anisotropic lattices with clover quarks at the charm mass. We demonstrate how a knowledge of the continuum limit of a lattice interpolating field can give additional spin-assignment information, even at a single lattice spacing, via the overlap factors of interpolating field and state. Excited state masses are systematically high with respect to quark potential model predictions and, where they exist, experimental states. We conclude that this is most likely a result of the quenched approximation.

  8. Selective form of an excitable membrane plasticity.

    PubMed

    Tsitolovsky, L E; Babkina, N V

    1992-11-01

    This work describes the change in an active electrogenesis of the command neurons responsible for defensive closure of a snail's pneumostome during elaborating, extinction and restoration of a classical conditioned defensive reflex to a tactile stimulus. Tactile stimulations applied to different parts of a snail's body served as a differential stimulus. As the biological value of a conditioned stimulus increases due to learning, the excitability of command neurons in response to conditioned stimulus rises. At the same time the neurons demonstrated a reduced excitability in response to a differentiating stimulus.

  9. Wave instabilities in an excitable electrochemical system

    NASA Astrophysics Data System (ADS)

    Otterstedt, R. D.; Jaeger, N. I.; Plath, P. J.; Hudson, J. L.

    1998-11-01

    Spatiotemporal pattern formation under potentiostatic control in the excitable potential range at the active/passive transition of cobalt in buffered phosphoric acid has been investigated in a ribbon electrode geometry. The propagation of an active area with modulation and wave splitting has been observed, depending on the parameters potential and time of passivation prior to excitation. The modulation and wave splitting are influenced both by the kinetics of repassivation on the electrode surface and by long-range coupling and positive feedback through the electric field. Modulation in the vicinity of the system boundary gives rise to an apparent reflection of the active area at the boundary.

  10. Collective charge excitations along cell membranes

    NASA Astrophysics Data System (ADS)

    Manousakis, E.

    2005-07-01

    A significant part of the thin layers of counter-ions adjacent to the exterior and interior surfaces of a cell membrane form quasi-two-dimensional (2D) layers of mobile charge. Collective charge density oscillations, known as plasmon modes, in these 2D charged systems of counter-ions are predicted in the present paper. This is based on a calculation of the self-consistent response of this system to a fast electric field fluctuation. The possibility that the membrane channels might be using these excitations to carry out fast communication is suggested and experiments are proposed to reveal the existence of such excitations.

  11. Exciting Baryons: now and in the future

    SciTech Connect

    Michael Pennington

    2012-04-01

    This is the final talk of NSTAR2011 conference. It is not a summary talk, but rather a looking forward to what still needs to be done in excited baryon physics. In particular, we need to hone our tools connecting experimental inputs with QCD. At present we rely on models that often have doubtful connections with the underlying theory, and this needs to be dramatically improved, if we are to reach definitive conclusions about the relevant degrees of freedom of excited baryons. Conclusions that we want to have by NSTAR2021.

  12. Exciting baryons: Now and in the future

    NASA Astrophysics Data System (ADS)

    Pennington, M. R.

    2012-04-01

    This is the final talk of NSTAR2011 conference. It is not a summary talk, but rather a looking forward to what still needs to be done in excited baryon physics. In particular, we need to hone our tools connecting experimental inputs with QCD. At present we rely on models that often have doubtful connections with the underlying theory, and this needs to be dramatically improved, if we are to reach definitive conclusions about the relevant degrees of freedom of excited baryons. Conclusions that we want to have by NSTAR2021.

  13. Double Photoionization of excited Lithium and Beryllium

    SciTech Connect

    Yip, Frank L.; McCurdy, C. William; Rescigno, Thomas N.

    2010-05-20

    We present total, energy-sharing and triple differential cross sections for one-photon, double ionization of lithium and beryllium starting from aligned, excited P states. We employ a recently developed hybrid atomic orbital/ numerical grid method based on the finite-element discrete-variable representation and exterior complex scaling. Comparisons with calculated results for the ground-state atoms, as well as analogous results for ground-state and excited helium, serve to highlight important selection rules and show some interesting effects that relate to differences between inter- and intra-shell electron correlation.

  14. Elementary spin excitations in ultrathin itinerant magnets

    NASA Astrophysics Data System (ADS)

    Zakeri, Khalil

    2014-12-01

    Elementary spin excitations (magnons) play a fundamental role in condensed matter physics, since many phenomena e.g. magnetic ordering, electrical (as well as heat) transport properties, ultrafast magnetization processes, and most importantly electron/spin dynamics can only be understood when these quasi-particles are taken into consideration. In addition to their fundamental importance, magnons may also be used for information processing in modern spintronics. Here the concept of spin excitations in ultrathin itinerant magnets is discussed and reviewed. Starting with a historical introduction, different classes of magnons are introduced. Different theoretical treatments of spin excitations in solids are outlined. Interaction of spin-polarized electrons with a magnetic surface is discussed. It is shown that, based on the quantum mechanical conservation rules, a magnon can only be excited when a minority electron is injected into the system. While the magnon creation process is forbidden by majority electrons, the magnon annihilation process is allowed instead. These fundamental quantum mechanical selection rules, together with the strong interaction of electrons with matter, make the spin-polarized electron spectroscopies as appropriate tools to excite and probe the elementary spin excitations in low-dimensional magnets e.g ultrathin films and nanostructures. The focus is put on the experimental results obtained by spin-polarized electron energy loss spectroscopy and spin-polarized inelastic tunneling spectroscopy. The magnon dispersion relation, lifetime, group and phase velocity measured using these approaches in various ultrathin magnets are discussed in detail. The differences and similarities with respect to the bulk excitations are addressed. The role of the temperature, atomic structure, number of atomic layers, lattice strain, electronic complexes and hybridization at the interfaces are outlined. A possibility of simultaneous probing of magnons and phonons

  15. Laser Excited Fluorescence For Forensic Diagnostics

    NASA Astrophysics Data System (ADS)

    McKinney, Robert E.

    1986-07-01

    The application of laser excited fluorescence to the detection and identification of latent fingerprints was first accomplished ten years ago. The development of the technology has progressed rapidly with the introduction of commercial equipment by several manufacturers. Systems based on Argon-ion, Copper-vapor, and frequency-doubled Nd:YAG lasers are compared. The theoretical basis of detection by fluorescence is discussed along with the more useful techniques of dye staining. Other applications of the laser excited fluorescence in forensic investigation include gunshot residue analysis, serology, collection of trace evidence, and document examination.

  16. Optimal Parametric Feedback Excitation of Nonlinear Oscillators

    NASA Astrophysics Data System (ADS)

    Braun, David J.

    2016-01-01

    An optimal parametric feedback excitation principle is sought, found, and investigated. The principle is shown to provide an adaptive resonance condition that enables unprecedentedly robust movement generation in a large class of oscillatory dynamical systems. Experimental demonstration of the theory is provided by a nonlinear electronic circuit that realizes self-adaptive parametric excitation without model information, signal processing, and control computation. The observed behavior dramatically differs from the one achievable using classical parametric modulation, which is fundamentally limited by uncertainties in model information and nonlinear effects inevitably present in real world applications.

  17. Optimal Parametric Feedback Excitation of Nonlinear Oscillators.

    PubMed

    Braun, David J

    2016-01-29

    An optimal parametric feedback excitation principle is sought, found, and investigated. The principle is shown to provide an adaptive resonance condition that enables unprecedentedly robust movement generation in a large class of oscillatory dynamical systems. Experimental demonstration of the theory is provided by a nonlinear electronic circuit that realizes self-adaptive parametric excitation without model information, signal processing, and control computation. The observed behavior dramatically differs from the one achievable using classical parametric modulation, which is fundamentally limited by uncertainties in model information and nonlinear effects inevitably present in real world applications. PMID:26871336

  18. Band excitation method applicable to scanning probe microscopy

    DOEpatents

    Jesse, Stephen; Kalinin, Sergei V.

    2015-08-04

    Scanning probe microscopy may include a method for generating a band excitation (BE) signal and simultaneously exciting a probe at a plurality of frequencies within a predetermined frequency band based on the excitation signal. A response of the probe is measured across a subset of frequencies of the predetermined frequency band and the excitation signal is adjusted based on the measured response.

  19. Relaxation channels of multi-photon excited xenon clusters

    SciTech Connect

    Serdobintsev, P. Yu.; Melnikov, A. S.; Rakcheeva, L. P. Murashov, S. V.; Khodorkovskii, M. A.; Lyubchik, S.; Timofeev, N. A.; Pastor, A. A.

    2015-09-21

    The relaxation processes of the xenon clusters subjected to multi-photon excitation by laser radiation with quantum energies significantly lower than the thresholds of excitation of atoms and ionization of clusters were studied. Results obtained by means of the photoelectron spectroscopy method showed that desorption processes of excited atoms play a significant role in the decay of two-photon excited xenon clusters. A number of excited states of xenon atoms formed during this process were discovered and identified.

  20. Theoretical rovibrational spectroscopy of NO2+

    NASA Astrophysics Data System (ADS)

    Botschwina, P.; Bargholz, A.; Sebald, P.; Stein, C.; Schröder, B.; Oswald, R.

    2015-05-01

    Accurate near-equilibrium potential energy functions (PEFs) have been constructed for the nitronium ion (NO2+) by composite methods using either CCSD(T)-F12b or explicitly correlated multi-reference methods (MRCI-F12+Q or MRACPF-F12) as dominant contributions. Up to pentuple substitutions are required in the coupled-cluster based approach to reach convergence in the wavenumbers of the fundamentals to ca. 1 cm-1. These are predicted to be ν1 = 1386.0cm-1,ν2 = 621.1 cm-1 and ν3 = 2342.8 cm-1. All values differ significantly from the results of previous studies by zero-kinetic energy (ZEKE) spectroscopy and reanalysis or remeasurement is suggested. Compared to neon-matrix IR spectroscopic work of Jacox and coworkers the present calculations yield smaller wavenumbers of Δν3 = - 5.4 cm-1 and Δ (ν1 +ν3) = - 7.9 cm-1 so that blueshifting is predicted for those absorptions. The calculated isotopic shifts for both bands are in excellent agreement with the corresponding experimental values. Accurate values for rotational and centrifugal distortion constants of NO2+ in different vibrational states are predicted which should be of help in the search for forthcoming high-resolution spectra of that cation.