谐振子势下一种计算Franck-Condon重叠积分的新方法  

A New Method of Calculation of Franck-Condon Overlaps Integral under the Harmonic Oscillator Potential

作　　者：刘广菊[1] 章姗姗[1] 张先燚[1] 季学韩[1] 凤尔银[1] 崔执凤[1] 

机构地区：[1]安徽师范大学原子与分子物理研究所,安徽芜湖241000

出　　处：《安徽师范大学学报（自然科学版）》2006年第5期449-453,共5页Journal of Anhui Normal University(Natural Science)

基　　金：国家教育部科学技术研究重点项目(204065);安徽省教育厅自然科学基金项目(2001KJ116ZD)

摘　　要：本文利用非简并态的二级微扰理论,研究了谐振子势下多原子分子电子光谱中Franck-Condon重叠积分的计算方法,得到了单振动模Franck-Condon重叠积分的二级近似下的解析表达式,该表达式计算过程简单,并与精确计算结果进行了比较,表明近似结果在较大的振动量子数范围内具有很高的准确度.In this paper, the approximate calculation approach of the Franck - Condon overlaps integrals in the electronic vibronic spectra of polyatomic molecule is investigated with the second-order perturbation theory and the harmonic oscillator potential. A new approximate formula for the calculation of Franck-Condon overlaps integrals with a single vibration mode is obtained. The calculation procedure is simpler with the new formula. The detailed calculated results are presented and compared with the exact results. From the comparison we can conclude that the new formula can be used to calculate the for vibronic levels with high quantum numbers. Franck-Condon overlaps integrals with high accuracy for vibronic levels with high quantum numbers.

关 键 词：Franck-Condon重叠积分 谐振子势 二级微扰论 

分 类 号：O561.3[理学—原子与分子物理]