Semiclassical transition state theory calculations of thermal rate constants for the OH + H2 --> H2O + H reaction
Conference
·
OSTI ID:560362
- Univ. of California, Berkeley, CA (United States)
Using two variations of semiclassical transition state theory, the thermal rate constants are calculated. The first variation consists of changing the variable of integration from energy to the barrier penetration integral, theta. This eliminates the need to invert the relationship between energy and theta. The second variation relies on the fact that the energy is quadratic in theta. Thus, the semiclassical transmission coefficient is isomorphic to that of the Eckart barrier, and can be replaced with the exact quantum mechanical transmission coefficient for the Eckart barrier. Rate constants are calculated using the above methods and are in good agreement with experiment.
- OSTI ID:
- 560362
- Report Number(s):
- CONF-970443-; TRN: 97:005895-0276
- Resource Relation:
- Conference: 213. national meeting of the American Chemical Society, San Francisco, CA (United States), 13-17 Apr 1997; Other Information: PBD: 1997; Related Information: Is Part Of 213th ACS national meeting; PB: 2904 p.
- Country of Publication:
- United States
- Language:
- English
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