For chemical reactions, R-matrix theory is demonstrated to be well suited both as a computational tool and [or investigations of the reaction mechanism. Transition probabilities are calculated for three dilferent potential surfaces and the results discussed in terms of resonance states.
Semi-classical s matrix theory of reactive and non-reactive atom-molecule collisions
β Scribed by J.M. Bowman; Aron Kupperman
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 851 KB
- Volume
- 2
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
PC method is used to calculate the WRV~ function and S-matrix for thesc.collisions directly, instead of applying WKB to the customary infinite set of coupled differential cquntions. Action-nnglc variables and csnct or approximate classical trajectories arc used.
We calculate semiclassical S-matrix elements Stun by numerical integration along complex-valued trajectories, by avoiding (simply) previously reported trajectory divergences. Now, one can numerically calculate even I Smnl ~ 10 -11 for the Secrest-Johnson system (their lowest I Smn 12), instead of on