Ab initio rate constants from hyperspherical quantum scattering: application to H + CH4 --> H2 + CH3.

Ab initio rate constants from hyperspherical quantum scattering: application to H + CH4 --> H2 + CH3.

A general and practical procedure is described for calculating rate constants for chemical reactions using a minimal number of ab initio calculations and quantum-dynamical computations. The method exploits a smooth interpolating functional developed in the hyperspherical representation. This functio...

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Detalhes bibliográficos
Principais autores:	Kerkeni, B, Clary, D
Formato:	Journal article
Idioma:	English
Publicado em:	2004

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