The S1 state geometry of phenol determined by simultaneous Franck-Condon and rotational constants fits

被引：57
|
作者：
Spangenberg, D [1 ]
Imhof, P [1 ]
Kleinermanns, K [1 ]
机构：
[1] Inst Phys Chem, D-40225 Dusseldorf, Germany
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2003年 / 5卷 / 12期
关键词：
D O I：
10.1039/b301228j
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：
We describe a program for Franck-Condon simulations of dispersed fluorescence spectra obtained from excitation of single vibronic fundamental, overtone and combination levels. The S-1 state geometry of phenol has been determined by a simultaneous fit of the geometry to the vibronic intensities and effective rotational constants in the harmonic limit based on ab initio force constants.
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页码：2505 / 2514
页数：10
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