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Reaction dynamics on barrierless reaction surfaces. II: Microcanonical variational transition states

Version 2 2024-06-03, 09:51
Version 1 2015-08-21, 11:49
journal contribution
posted on 2024-06-03, 09:51 authored by Kieran LimKieran Lim, RI Keir
A previous quasiclassical trajectory investigation of a generic proton-transfer reaction [Lim and Brauman, J. Chem. Phys. 94, 7164 (1991)] suggested the existence of both the usual centrifugal barrier transition state and a ‘‘dynamic’’ nonenergetic transition state for association on a barrierless potential surface. This paper reports a microcanonical variational transition state theory investigation of the same potential surface. The dynamic transition state is found to fulfill the variational criterion of a minimum in the sum of states. Implications for ion/molecule reactions are discussed.

History

Journal

Journal of Chemical Physics

Volume

97

Pagination

1072-1078

ISSN

1089-7690

Language

eng

Notes

A previous quasiclassical trajectory investigation of a generic proton-transfer reaction [Lim and Brauman, J. Chem. Phys. 94, 7164 (1991)] suggested the existence of both the usual centrifugal barrier transition state and a ‘‘dynamic’’ nonenergetic transition state for association on a barrierless potential surface. This paper reports a microcanonical variational transition state theory investigation of the same potential surface. The dynamic transition state is found to fulfill the variational criterion of a minimum in the sum of states. Implications for ion/molecule reactions are discussed.

Publication classification

CN.1 Other journal article

Issue

2

Publisher

AIP Publishing LLC

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