THE RESONANCE RAMAN-SPECTRUM OF CYCLOBUTENE

被引：22

作者：

NEGRI, F ^{[1
]}

ORLANDI, G ^{[1
]}

ZERBETTO, F ^{[1
]}

ZGIERSKI, MZ ^{[1
]}

机构：

[1] NATL RES COUNCIL CANADA,STEACIE INST MOLEC SCI,OTTAWA,ON K1A 0R6,CANADA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 103卷 / 14期

关键词：

D O I：

10.1063/1.470471

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：

The vibronic pattern of the resonance Raman spectrum of cyclobutene is simulated by ab initio molecular orbital and by density functional theory calculations. Both Franck-Condon and Herzberg-Teller contributions are included in the analysis of the spectrum. The results suggest an initial dynamics of cyclobutene in the S-1 excited state in which the molecule attempts a cis-trans isomerization of the ethylene moiety. (C) 1995 American Institute of Physics.

引用

页码：5911 / 5918

页数：8

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