Mixed Quantum/Classical Theory of Rotationally and Vibrationally Inelastic Scattering in Space-fixed and Body-fixed Reference Frames

作者: Alexander Semenov , Dmitri Babikov

DOI: 10.1063/1.4827256

关键词:

摘要: We formulated the mixed quantum/classical theory for rotationally and vibrationally inelastic scattering process in diatomic molecule + atom system. Two versions of are presented, first space-fixed second body-fixed reference frame. First version is easy to derive resultant equations motion transparent, but state-to-state transition matrix complex-valued dense. Such calculations may be computationally demanding heavier molecules and/or higher temperatures, when number accessible channels becomes large. In contrast, requires some tedious derivations final rather complicated (not particularly intuitive). However, transitions driven by real-valued sparse matrixes much smaller size. Thus, this formulation method choice from computational point view, while can serve as a test motion, code. Rigorous numerical tests were carried out model system ensure that all equations, matrixes, computer codes both formulations correct.

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