原子与分子物理学报, 2004, 21 (3): 373, 网络出版: 2006-06-11
Determination of the anion O3- geometry by Franck-Condon simulations of its photoelectron spectrum
Determination of the anion O3- geometry by Franck-Condon simulations of its photoelectron spectrum
摘要
Abstract
A theoretical method to calculate multidimensional Fmnck-Condon factors including Duschinsky effects is described and used to simulate the photoelectron spectroscopy of the anion O3-. Geometry optimization and harmonic vibrational frequency calculations have been performed on the X 1A1 state of O3- and X 2B1 state of O3-. Franck-Condon analyses and spectral simulation were carried out on the first photoelectron band of O3-. 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, rε(OO)=0.1355+0.0005 nm and θε(O-O-O)=114.5+0.5°, of the X2B1 state of O3-, are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation.
LIANGJun, KONGXiang-lei, ZHANGXian-yi, LIHai-yang. Determination of the anion O3- geometry by Franck-Condon simulations of its photoelectron spectrum[J]. 原子与分子物理学报, 2004, 21(3): 373. LIANGJun, KONGXiang-lei, ZHANGXian-yi, LIHai-yang. Determination of the anion O3- geometry by Franck-Condon simulations of its photoelectron spectrum[J]. Journal of Atomic and Molecular Physics, 2004, 21(3): 373.