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.

引用

收藏

页码：2505 / 2514

页数：10

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