Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
Anharmonic Potential Functions and Intrinsic Reaction Coordinates of Polyatomic Molecules
Katsunosuke Machida
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1983 Volume 56 Issue 12 Pages 3561-3565

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Abstract

A general method has been developed to describe the atomic motion along a given intrinsic reaction coordinate (IRC) in the vicinity of the potential minimum of a polyatomic molecule whose anharmonic force constants are known experimentally or theoretically. The components of the position vector of a configuration point on an IRC in the normal coordinate space are expanded as power series of the path length from the origin measured along the IRC. Explicit expressions of the expansion coefficients up to the third order have been given in terms of the normal frequencies and the anharmonic force constants with respect to the normal coordinates. The atomic loci along the IRC are given by transformation from the normal coordinates to the Cartesian displacements. Through application to formaldehyde and water, the method has proved to be useful to check if a given normal coordinate can be connected to any dissociation path on large distortion of the molecule.

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