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  • 1
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    Ab initio calculation of the third-order susceptibility of H2 (1981)
    In:  Other Sources
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    Publication Date: 2011-08-18
    Description: The third-order susceptibility of H2 has been calculated under coherent anti-Stokes Raman-scattering conditions, with use of wave functions specifically designed for accurate calculations of sum-rule properties. The theoretical values are in good agreement with experiment.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Physical Review Letters; 47; July 6
    Format: text
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  • 2
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    Theoretical electric quadrupole transition probabilities for Ca, Sr and Ba (1984)
    In:  Other Sources
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    Publication Date: 2011-08-18
    Description: The 1D-1S quadrupole transition probabilities for Ca, Sr and Ba have been computed using extended GTO and STO valence basis sets and configuration-interaction wavefunctions that include the important core-valence correlation effects. For Ba and Sr, the relativistic contraction of the core orbitals was accounted for in the GTO calculations by a relativistic effective-core potential. The computed Einstein coefficient for Ca of 39.6/s is in excellent agreement with the recent experimental value of 40 + or - 8/s. The best Einstein coefficients for Sr (44.7/s) and Ba (2.98/s) imply increasing quadrupole line strengths down the column. Relativistic effects substantially increase the quadrupole Einstein coefficient for Ba.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Physics B - Atomic and Molecular Physics (ISSN 0022-3700); 17; L427-L43
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  • 3
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    Ab initio calculation of the two-photon absorption cross section of the X1Sigma g(+) - (EF)1Sigma g(+) in H2 (1983)
    In:  Other Sources
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    Publication Date: 2011-08-18
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Chemical Physics Letters (ISSN 0009-2614); 101; 463-471
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  • 4
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    Theoretical study of the four lowest doublet electronic states of the hydroperoxyl radical - Application to photodissociation (1979)
    In:  Other Sources
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    Publication Date: 2011-08-17
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics; 71; Aug. 1
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  • 5
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    An ab initio investigation of the structure, vibrational frequencies, and intensities of HO2 and HOCl (1979)
    In:  Other Sources
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    Publication Date: 2011-08-17
    Description: The infrared spectral intensities for HOCl and HO2 have been calculated using a new ab initio technique. Theoretical results for the geometries, vibrational frequencies, and the dipole moments of these species are also reported. All of the calculations were performed at the SCF level using near Hartree-Fock quality basis sets. The results for the molecular geometries and the vibrational frequencies are in good agreement with available experimental data. It is believed that the computed intensities are accurate to at least 50%. The results should be helpful in attempts to determine the stratospheric abundance of HOCl and HO2 by in situ infrared spectroscopic measurements.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics; 71; Sept. 1
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  • 6
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    Oscillator strengths of some Ba lines - A treatment including core-valence correlation and relativistic effects (1985)
    In:  Other Sources
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    Publication Date: 2011-08-19
    Description: Theoretical calculations of selected excitation energies and oscillator strengths for Ba are presented that overcome the difficulties of previous theoretical treatments. A relativistic effective-core potential treatment is used to account for the relativistic core contraction, but the outermost ten electrons are treated explicitly. Core-valence correlation can be included in this procedure in a rigorous and systematic way through a configuration-interaction calculation. Insight is gained into the importance of relativistic effects by repeating many of the calculations using an all-electron nonrelativistic treatment employing an extended Slater basis set. It is found that the intensity of the intercombination line 3P1-1S0 is accurately determined by accounting for the deviation from LS coupling through spin-orbit mixing with the 1P1 state, and that deviations from the Lande interval rule provide an accurate measure of the degree of mixing.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Physics B - Atomic and Molecular Physics (ISSN 0022-3700); 18; 2147-216
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  • 7
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    A theoretical study on the mechanism of electronic to vibrational energy transfer in Hg/3P/ + CO (1983)
    In:  Other Sources
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    Publication Date: 2019-06-28
    Description: The mechanism of electronic-to-vibrational (E-V) energy transfer in Hg(3P) + CO collisions has been studied theoretically. The configuration interaction (CI) method was employed to calculate potential energy surfaces of the collision system. A simplified theoretical model, based on the reaction coordinate concept and the calculated potential energy characteristics, was used to discuss the mechanism of the singlet-triplet transition and the energy disposal in the collision. The results obtained were that: (a) the quenching process processed via a collision complex mechanism; and that (b) the triplet-singlet transition occurs near the collinear geometry. A model classical trajectory calculation gives a product CO vibrational distribution in good agreement with the experimental result.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics; 78; Apr. 1
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  • 8
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    Conformational properties, torsional potential, and vibrational force field for methacryloyl fluoride - An ab initio investigation (1985)
    In:  Other Sources
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    Publication Date: 2019-06-28
    Description: The structure, torsional potentials, vibrational spectra, and harmonic force fields for s-cis and s-trans isomers of methacryloyl fluoride are examined to understand the conformational properties of the molecules and their relationship to macroscopic polymer properties. The structure is found to be in good agreement with experiment. It is shown by calculations that the energy difference between the cis and the transisomers is less than 1 kcal/mol at both the split valence and the split valence polarized levels, with the trans form favored. Analysis of the torsional potentials indicates that a rigid rotor model provides a reasonable description of the motion of the COF group in the molecule. The torsional barrier to interconvert the s-trans to the s-cis form is found to be 7.0 kcal/mol. A fit of the data to a three-term Fourier series shows that it is possible to reproduce the experimentally derived barrier, even though a direct determination indicates that the barrier is higher.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics (ISSN 0021-9606); 82; 5089-509
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  • 9
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    Comment on the relation between the nonadiabatic coupling and the complex intersection of potential energy curves (1977)
    In:  CASI
    Details
    Publication Date: 2019-06-27
    Description: Simple relations are discussed that provide a correspondence between the complex intersection of two potential surfaces and the nonadiabatic coupling matrix element between those surfaces. These are key quantities in semiclassical and quantum mechanical theories of collision induced electronic transitions. Within the two state approximation, the complex intersection is shown to be directly related to the location and magnitude of the peak in the nonadiabatic coupling. Two cases are considered: the avoided crossing between two potential surfaces; and the spin orbit interaction due to a P-2 halogen atom. Comparisons are made between the results of the two-state model and the results of ab initio quantum chemical calculations.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: NASA-TM-X-73196 , A-6705
    Format: application/pdf
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  • 10
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    Total integral reactive cross sections for F + H2 yielding HF + H - Comparison of converged quantum, quasiclassical trajectory and experimental results (1991)
    In:  Other Sources
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    Publication Date: 2019-07-12
    Description: The paper reports converged quantum total integral reactive cross sections for the reaction F + H2 yielding HF + H, for initial rotational states j sub i = 0 and 1, using a time-dependent method. The results are compared to classical results and to the experimental results of Neumark et al. (1985). Strong quantum effects are found in the threshold region for both initial states (i.e., in the dependence of the reaction on initial state for low energies). The classical results agree better with experiment than do the quantum results; this appears to be due to errors in the potential used.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Chemical Physics Letters (ISSN 0009-2614); 176; 546-550
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