原子与分子物理学报2004，Vol.21Issue(3)：373-378,6.
Determination of the anion O-3 geometry by Franck-Condon simulations of its photoelectron spectrum
Determination of the anion O-3 geometry by Franck-Condon simulations of its photoelectron spectrum
摘要
Abstract
A theoretical method to calculate multidimensional Franck-Condon factors including Duschinsky effects is described and used to simulate the photoelectron spectroscopy of the anion O-3. Geometry optimization and harmonic vibrational frequency calculations have been performed on the (X～)1A1 state of O3 and (X～)2B1 state of O-3. Franck-Condon analyses and spectral simulation were carried out on the first photoelectron band of O-3. The theoretical spectrum obtained by employing CCSD(T)/6-311+G(2d,p) values are in excellent agreement with the observed one. In addition, the equilibrium geometry parameters, re(OO)= 0.135 5±0.000 5 nm and θe(O-O-O) =114.5±0.5°, of the (X～)2B1 state of O-3, are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation.关键词
Ab initio calculations/Franck-Condon analysis/Spectral simulation/AnionsKey words
Ab initio calculations/Franck-Condon analysis/Spectral simulation/Anions分类
数理科学引用本文复制引用
LIANG Jun,KONG Xiang-lei,ZHANG Xian-yi,LI Hai-yang..Determination of the anion O-3 geometry by Franck-Condon simulations of its photoelectron spectrum[J].原子与分子物理学报,2004,21(3):373-378,6.基金项目
Supported by the National Natural Science Foundation of China (No.20073042) （No.20073042）
The Natural Science Foundation of Anhui Province (No. 2001kj263zc) （No. 2001kj263zc）
