原子与分子物理学报2008，Vol.25Issue(5)：1229-1234,6.
S3分子的几何结构:分子轨道从头算和Franck-Condon分析
The geometry structure of S3 molecule:ab initio calculation and Franck-Condon analysis
摘要
Abstract
A theoretical method to calculate multidimensional Franck-Condon factors including Duschinsky effects is described and used to simulate the vibrationally resolved photoelectron spectra of S3-combining with ab initio molecular orbital calculations.Geometry optimizations and harmonic vibrational frequency calculations have been performed on the(～X)1A1 state of S3 and(～X)2B1 state ofS3-.In addition,the equilibrium geometry parameters,r(SS)=1.94±0.02 (°A) and ∠(S-S-S)=117.35±0.05°,of the(～X)1A1 state of S3,are derived by employing an iterative Franck-Condon analysis in the spectral simulation.Our conclusions concerning the angel of S3 suggest a new interpretation of the results of Nimols et al[J.Phys.Chem.1986,90:2574].关键词
分子轨道从头算/Franck-Condon分析/光谱模拟/负离子Key words
ab initio calculations/Franck-Condon analysis/spectral simulation/anion分类
数理科学引用本文复制引用
张晓伟,郑海燕,李仁忠,梁军,崔执凤..S3分子的几何结构:分子轨道从头算和Franck-Condon分析[J].原子与分子物理学报,2008,25(5):1229-1234,6.基金项目
国家自然科学基金(10674002) （10674002）
安徽师范大学创新研究团体计划和博士研究基金(750706) （750706）
