Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416638 | Journal of Molecular Structure: THEOCHEM | 2010 | 6 Pages |
Abstract
The He + CaH inelastic reaction is studied by a time-dependent quantum wave packet method, using the most recent potential energy surface reported by Groenenboom and Balakrishnan [1]. The state-to-state and state-to-all transition probabilities for total angular momentum J = 0 have been calculated in a broad range of collision energies. Integral cross sections and rate constants have been calculated from the wave packet transition probabilities by means of J-shifting approximation based on a capture model and a uniform J-shifting method for J > 0.
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Physical and Theoretical Chemistry
Authors
Sinan Akpinar, Firat Akbalik,