Ab initio calculations and spectral simulation of the SO2+((X)over-tilde2A1)←SO2((X)over-tilde1A1) photoionization process

被引：5

作者：

Zhang, Xiaowei ^{[1
]}

Zheng, Haiyan ^{[1
]}

Li, Renzhong ^{[1
]}

Liang, Jun ^{[1
]}

Cui, Zhifeng ^{[1
]}

机构：

[1] Anhui Normal Univ, Coll Phys & Elect Informat, Wuhu 241000, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2007年 / 822卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

ab initio calculations; Frank-Condon analysis; spectral simulation; cation;

D O I：

10.1016/j.theochem.2007.08.005

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

B3LYP. CCSD, and QCISD geometry optimization and harmonic vibrational frequency calculations were performed on the X(2)A(1) state of SO2 divided by and X(1)A(1) state of SO2. Spectral simulations were carried out on the first photoelectron band of SO2. The geometric parameters of SO2 (X(2)A(1)) were obtained: R-e(O-S) = 0. 1420 +/- 0.0003 nm and theta(e)(O-S-O) = 132.80 +/- 0.05 degrees, in the spectral simulation. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：122 / 124

页数：3

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