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A semiclassical theory for nonseparable rovibrational motions in curved space and its application to energy quantization of nonrigid molecules.

作者信息

Teramoto Hiroshi, Takatsuka Kazuo

机构信息

Department of Basic Science, Graduate School of Arts and Science, University of Tokyo, Komaba, 153-8902 Tokyo, Japan.

出版信息

J Chem Phys. 2006 Nov 21;125(19):194301. doi: 10.1063/1.2372759.

Abstract

The nonseparability of vibrational and rotational motions of a nonrigid molecule placed in the rotationally isotropic space induces several important effects on the dynamics of intramolecular energy flow and chemical reaction. However, most of these studies have been performed within the framework of classical mechanics. We present a semiclassical theory for the motions of such nonrigid molecules and apply to the energy quantization of three body atomic cluster. It is shown numerically that the semiclassical spectum given without the correct account of the rotational symmetry suffers from unnecessary broadening of the resultant spectral lines and moreover from spurious peaks.

摘要

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