Bimolecular reaction rates from ring polymer molecular dynamics: application to H + CH4 → H2 + CH3.

Bimolecular reaction rates from ring polymer molecular dynamics: application to H + CH4 → H2 + CH3.

In a recent paper, we have developed an efficient implementation of the ring polymer molecular dynamics (RPMD) method for calculating bimolecular chemical reaction rates in the gas phase, and illustrated it with applications to some benchmark atom-diatom reactions. In this paper, we show that the sa...

Полное описание

Библиографические подробности
Главные авторы:	Suleimanov, Y, Collepardo-Guevara, R, Manolopoulos, D
Формат:	Journal article
Язык:	English
Опубликовано:	2011

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