HARMONIC MODE SCRAMBLING IN PARA-DIFLUOROBENZENE

被引：6

作者：

DAVIDSON, ER

ELSTON, HJ

PARMENTER, CS

机构：

[1] UNIV COLORADO,NATL INST STAND & TECHNOL,JOINT INST LAB ASTROPHYS,BOULDER,CO 80302

[2] INDIANA UNIV,DEPT CHEM,BLOOMINGTON,IN 47405

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 197卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(92)86033-E

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：

Comparison of the S1-S0 vibronic spectroscopy of p-difluorobenzene-d4 (C6D4F2, pDFB-d4) with that of pDFB-h4 reveals prominent vibrational bands in the heavy molecule that are absent in the light. The bands involve a totally symmetric mode that is active only in the heavy molecule spectrum. The semi-empirical program MOPAC has been used to explore two possible mechanisms by which the isotopic substitution could have induced the additional vibrational activity. These calculations predict that there is substantial harmonic mode scrambling in pDFB-d4 involving the modes needed to account for the observed additional vibrational activity in the pDFB-d4 spectrum. Duschinsky mixing is predicted lo have little effect.

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页码：123 / 130

页数：8

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