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Phase space prediction of product branching ratios: canonical competitive nonstatistical model

Authors :
Jingjing Zheng
Papajak, Ewa
Truhlar, Donald G.
Source :
Journal of the American Chemical Society. Nov 4, 2009, Vol. 131 Issue 43, 15754-15760
Publication Year :
2009

Abstract

A new model is described for predicting branching ratios of chemical reactions when a branching of the reaction path occurs after the dynamical bottleneck, including the case where it occurs after an intermediate. The new model is based on combining nonstatistical phase space theory for the direct component of a reaction with variational transition-state theory for an indirect component of reaction and the competition between direct and indirect processes is treated by the unified statistical model.

Details

Language :
English
ISSN :
00027863
Volume :
131
Issue :
43
Database :
Gale General OneFile
Journal :
Journal of the American Chemical Society
Publication Type :
Academic Journal
Accession number :
edsgcl.213257051