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.
引用
收藏
页码：53 / 58
页数：6
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