摘要
基于多振动模混合下任意维Franck-Condon重叠积分封闭表示，推导出三维四振动模Franck-Condon重叠积分的解析表示式；凭借厄米多项式的求和形式，给出计算三维四振动模Franck-Condon因子的一般代数公式，且应用于研究甲醛分子光电子能谱的强度分布及振动结构．对于D2CO^＋（A^281）-D2CO（X^1A1）离子化过程，通过Franck-Condon因子计算，得到光电子能谱的谱线相对强度，理论上计算出光电子能谱图，且与实验光电子能谱符合的较好．
A more general algebraic expression for the calculation of the three-dimemion and four-mode Franck- Condon factors was derived straightforwardly on the basis of the closed form expression of the Franck-Condon integrals between arbitrary multidimensional harmonic oscillators under the Duschinsky mixing effects. This new algebraic expression was applied to study the photoelectron spectra of D^2CO^＋ （A^2B1）. Franck-Condon analyses and spectral simulations were carried out on the D^2CO^＋ （A2B1 ） - D2^CO （X^1A1） photoionization processes. The spectral simulations of vibrational structures based on the computed Franck-Condon factors are in excellent agreement with the observed spectra.
出处
《安徽师范大学学报（自然科学版）》
CAS
北大核心
2012年第1期27-31,共5页
Journal of Anhui Normal University(Natural Science)
基金
安徽省教育厅自然科学基金重点项目(KJ2009A131)
