Approximate formulae for the overlap integral of two harmonic oscillator wave functions

被引：7
|
作者：
Smith, WL
机构：
[1] Coombe Dingle, Bristol BS9 2RH, 2, Pitchcombe Gardens
来源：
JOURNAL OF MOLECULAR SPECTROSCOPY | 2004年 / 225卷 / 01期
关键词：
harmonic oscillator overlap integrals; Franck-Condon factors;
D O I：
10.1016/j.jms.2004.02.007
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
The use of second-order perturbation theory to derive approximate formulae for the overlap integral of two harmonic oscillator wave functions is discussed, and the results applied to the theory of intensity distributions in vibrational progressions in electronic spectra. For the vibrational progression m <-- 0 an approximate formula is given which, when the vibrational frequencies of the initial and final states differ by less than 10%, reproduces to an accuracy of 1% or less the intensity profile calculated using the exact formulae for the overlap integrals. (C) 2004 Elsevier Inc. All rights reserved.
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页码：39 / 42
页数：4
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