INTRAMOLECULAR VIBRATIONAL REDISTRIBUTION IN ALKYLBENZENES .1. NORMAL-MODES AND THEIR ENERGY-DISTRIBUTION

被引：27

作者：

GRUNER, D

BRUMER, P

机构：

[1] Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 94卷 / 04期

关键词：

D O I：

10.1063/1.459807

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Normal modes for the ground and first excited singlet state are computed for ethylbenzene, pentylbenzene, and hexylbenzene and are assigned in terms of zero-order mode descriptors. The energy distribution, i.e., the partitioning of energy between the ring and chain, is computed for the normal modes and the concept of "system modes," i.e., modes localized on the ring, is examined. Several of the basic assumptions made in traditional interpretations of intramolecular vibrational redistribution in molecules with a "ring + tail" structure are examined in light of the computed normal mode characteristics.

引用

页码：2848 / 2861

页数：14

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