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AbstractAbstract
[en] The partially averaged version of classical S-matrix theory was applied to three-dimensional collisions of H2 with He and Li+. For H2--Li+, cross sections for the de-excitation of H2 from (n1,j1) = (1,0) to the ground vibrational manifold were computed at a total energy of 1.2 eV and compared to previously done coupled-channel calculations of Schaefer and Lester. The agreement is very good. For H2--He, the Kutzelnigg--Tsapline interaction potential was extended to small atom--diatom separations, the ab initio points were then fit to an analytic form, and cross sections for the de-excitation of H2 from the states (n1,j1), n1 = 1, j1 = 0,2,4 to the ground vibrational manifold were computed at total energies of .9, 1.1, 1.3 and 1.5 eV. For comparison, coupled-channel calculations were also performed on the system at the same energies. The agreement was poorer than in the H2--Li+ case, for identifiable reasons. The cross sections were used to compute rate constants and relaxation times for the H2--He system. Comparison of these results with the results of experiment and of other calculations shows good agreement, certainly within the expected errors
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1975; 127 p; University Microfilms Order No. 76-15,348.; Thesis (Ph. D.).
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Report
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Thesis/Dissertation
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