原子与分子物理学报2011，Vol.28Issue(1)：23-30,8.DOI:10.3969/j.issn.1000-0364.2011.01.005
S2O-自由基光电子能谱的Franck-Condon分析
Franck-condon simulation of photoelectron spectroscopy of S2O- radical
摘要
Abstract
A more general analytical expression for the calculation of the two-dimensional four-mode Franck-Condon overlap integrals was derived straightforwardly on the base of harmonic oscillator approximation under the mode mixing and hot band effects.This new analytical expression was applied to study the photoelectron spectra of S2O-.Geometry optimizations and harmonic vibrational frequency calculations have been performed on the (X)1A' state of S2O and (X)2A" state of S2O-.Franc k-Condon analyses and spectral simulations were carried out on the S2O((X)1A') -S2O- ((X)2A") photodetachment processes.The spectral simulations of vibrational structures based on the computed Franck-Condon factors are in excellent agreement with the observed spectra.In addition, the equilibrium geometric parameters of the (X)2A" state of S2O- were obtained in the spectral sire ulations:bond lengths R(SS)=2. 0084±0.005(A) and R(SO)=1.519±0.005 (A).关键词
Franck-Condon重叠积分/光电子能谱/光谱模拟/热带Key words
Franck-Condon overlap integrals/photoelectron spect roscopy/spectral simulation/hot bands分类
数理科学引用本文复制引用
刘益桃,梁军,崔执凤..S2O-自由基光电子能谱的Franck-Condon分析[J].原子与分子物理学报,2011,28(1):23-30,8.基金项目
国家自然科学基金(10674002) （10674002）
安徽省教育厅自然科学基金重点项目(KJ2009A13" （）
安徽师范大学创新研究团体计划和博士研究基金(750706)共同资助的课题 （750706）
