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    Dynamics of the collinear Be + FH yielding BeF + H reaction (1979)
    In:  Other Sources
    Details
    Publication Date: 2019-06-27
    Description: Results of a study of the collinear reaction Be + FH(nu1) yielding BeF(nu2) + H are summarized. The surface was obtained by an ab initio first-order wave function CI calculation. Dynamics were studied using quasi-classical trajectories. A comparison study was made using a LEPS surface with similar characteristics. The ab initio surface was found to give rise to quite special results. Because of interest in the analogous Ba + HF system, the effect of varying the mass of the atom was observed.
    Keywords: INORGANIC AND PHYSICAL CHEMISTRY
    Type: Journal of Physical Chemistry; 83; Apr. 19
    Format: text
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  • 2
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    Effect of the potential well on low temperature pressure broadening in CO-He (1986)
    In:  Other Sources
    Details
    Publication Date: 2019-07-12
    Description: Previously reported low-temperature pressure-broadening calculations (Green, 1985) for CO-He interacting via an SCF-CI potential are compared with new calculations in which the attractive part of the potential is either reduced by half or eliminated entirely. Results demonstrate that the attractive well is responsible for low-temperature enhancement of pressure-broadening cross sections and suggest that agreement with recent experimental values at 4 K (Messer and DeLucia, 1984) can be obtained by a modest reduction, probably within the expected uncertainty, in the attractive part of the SCF-CI potential.
    Keywords: INORGANIC AND PHYSICAL CHEMISTRY
    Type: Journal of Chemical Physics (ISSN 0021-9606); 85; 1333-133
    Format: text
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