Chemical reaction rates using the semiclassical Van-Vleck initialvalue representation
Journal Article
·
· Journal of Chemical Physics
OSTI ID:928772
A semiclassical IVR formulation using the Van-Vleck propagator has been used to calculate the flux correlation function and thereby reaction rate constants. This Van-Vleck formulation of the flux-flux correlation function is computationally as simple as the classical Wigner model. However unlike the latter, it has the ability to capture quantum interference/coherence effects. Classical trajectories are evolved starting from the dividing surface that separates reactants and products, and are evolved negatively in time. This formulation has been tested on model problems ranging from the Eckart barrier, double well to the collinear H + H{sub 2}.
- Research Organization:
- Ernest Orlando Lawrence Berkeley NationalLaboratory, Berkeley, CA (US)
- Sponsoring Organization:
- USDOE Director. Office of Science. Basic Energy Sciences; Office of Naval Research Grant No. N00014-05-1-0457
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 928772
- Report Number(s):
- LBNL--62085; BnR: KC0301020
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 9 Vol. 126; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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