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...

Полное описание

Библиографические подробности
Главные авторы: Kerkeni, B, Clary, D
Формат: Journal article
Язык:English
Опубликовано: 2004