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2D and 3D quantum scattering calculations on the CH4 + OH → CH3 + H2O reaction

✍ Scribed by Gunnar Nyman

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
593 KB
Volume
240
Category
Article
ISSN
0009-2614

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✦ Synopsis

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, + H,O reaction. It is found that the RBA and RLA results are in close agreement when an adiabatic treatment is used for the degree of freedom which is treated explicitly in the RBA but not in the RLA.

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