AB-INITIO CALCULATIONS OF VIBRONIC SPECTRA FOR INDOLE

被引：80

作者：

CALLIS, PR

VIVIAN, JT

SLATER, LS

机构：

[1] Department of Chemistry and Biochemistry, Montana State University, Bozeman

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 244卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(95)00908-M

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：

Detailed vibronic fluorescence spectra from the (1)L(b) and (1)L(a) state origins of indole are computed from the geometry differences and ground state normal modes determined by GAUSSIAN 92 and a program to calculate Franck-Condon factors. The combination of using CIS/3-21G and HF/3-21G basis sets for excited and ground state geometries and MP2/6-31G* for the ground state vibrational modes captures many subtle details seen in the experimental (1)L(b) fluorescence.

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页码：53 / 58

页数：6

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