Comparison of classical mechanics and the coupled states approximation for Li+-CO scattering on an ab initio calculated CI potential energy surface |
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Authors: | L.D. Thomas W.P. Kraemer G.H.F. Diercksen P. McGuire |
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Affiliation: | Max-Planck-Institut für Physik und Astrophysik, 8 München 40, West Germany;Fachbereich Physik, Universität Kaiserslautern, 6750 Kaiserslautern, West Germany |
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Abstract: | The dynamics of rotational excitation on an ab initio calculated CI rigid rotor potential energy surface for Li+-CO are investigated using classical mechanics and the quantum mechanical coupled-states (CS) approximation. Transition probabilities out of the j = 0 initial level are calculated for various impact parameters between b = 0 and 40ao for 1 eV collisions. The classical results agree well with the average of Δj-even and Δj-odd quantum transition probabilities except for a few lower impact parameters where CS seems to underestimate the large Δ transitions. No propensity rule is observed for the preference of the Δj-even versus Δj-odd transitions as might have been expected. |
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