Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

12-1995

Journal or Book Title

Journal of Chemical Physics

Volume

103

Issue

23

First Page

10042

Last Page

10049

DOI

10.1063/1.470704

Abstract

We propose two methods that may be used to describe the dynamic reaction path (DRP) based on an intrinsic reaction coordinate (IRC) or minimum energy path, to examine how the actual dynamics proceeds relative to the IRC path. In the first of these, any point on the DRP is expressed in terms of the IRC and the distance from the IRC path. In the second method, any DRP point is expressed in terms of the IRC, the curvature coordinate, and the distance from a two‐dimensional ‘‘reaction plane’’ determined by the IRC path tangent and curvature vectors. The latter representation is based on the fact that the 3N−8 dimensional space orthogonal to the reaction plane is independent of an internal centrifugal force caused by the motion along the IRC path. To analyze the relation between geometrical features of the IRC path and the dynamics, we introduce a function that estimates the variation of the reaction plane along the IRC path. As demonstrations, the methods are applied to the dissociationreaction of thiofolmaldehyde (H2CS→H2+CS).

Comments

The following article appeared in Journal of chemical Physics 103 (1995): 10042and may be found at doi:10.1063/1.470700.

Rights

Copyright 1995 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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