Accurate quantum calculations of the reaction rates for H∕D+CH[sub 4]
✍ Scribed by van Harrevelt, Rob; Nyman, Gunnar; Manthe, Uwe
- Book ID
- 115481866
- Publisher
- American Institute of Physics
- Year
- 2007
- Tongue
- English
- Weight
- 345 KB
- Volume
- 126
- Category
- Article
- ISSN
- 0021-9606
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📜 SIMILAR VOLUMES
The effect on the thermal rate constant and the differential cross-sections of varying the dimensionality of quantum scattering calculations of a polyatomic reaction is investigated. The rotating bond approximation (RBA, 3D) and a rotating line approximation (RLA, 2D) are used for the CH, + OH + CH,
In this article we present the results of converged quantum reactive scattering calculations of thermal rate constants for H + H2 using the Liu-Siegbahn-Truhlar-Horowitz (LSTH) potential energy surface. These calculations are based on the coupled states (CS) approximation wherein rotational states h