Absorption and resonance emission spectra of SO2((X)over-tilde1A1/(C)over-tilde1B2) calculated from ab initio potential energy and transition dipole moment surfaces

被引：27

作者：

Xie, DQ

Guo, H ^{[1
]}

Bludsky, O

Nachtigall, P

机构：

[1] Univ New Mexico, Dept Chem, Albuquerque, NM 87131 USA

[2] Sichuan Univ, Dept Chem, Chengdu 610064, Sichuan, Peoples R China

[3] Acad Sci Czech Republ, J Heyrovsky Inst Phys Chem, CR-18223 Prague, Czech Republic

[4] Acad Sci Czech Republ, Ctr Complex Mol Syst & Biomol, CR-18223 Prague 8, Czech Republic

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 329卷 / 5-6期

基金：

美国国家科学基金会; 中国国家自然科学基金;

关键词：

D O I：

10.1016/S0009-2614(00)01049-6

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：

We report here an analytical fit of the transition dipole moments between (X) over tilde (1)A(1) and (C) over tilde B-1(2) electronic states of SO2 calculated using a high level ab initio method. The absorption spectrum as well as the resonance emission spectra from several low-lying (C) over tilde B-1(2) vibrational levels are calculated using a newly developed ab initio potential energy surface (PES) and the transition dipole functions. The calculated spectra are in semi-quantitative agreement with available experimental data. A strong non-Condon effect is found for the emission spectra. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：503 / 510

页数：8

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