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题名: Franck-Condon simulation of the photoelectron spectrum of SO2- including Duschinsky effects
作者: Liang, J;  Li, HY
通讯作者: 李海洋
关键词: ab initio calculations ;  Franck-Condon analysis ;  spectral simulation ;  anions
刊名: CHEMICAL PHYSICS
发表日期: 2005-07-18
DOI: 10.1016/j.chemphys.2005.03.015
卷: 314, 期:1-3, 页:317-322
收录类别: SCI
文章类型: Article
部门归属: 1
项目归属: 102
产权排名: 3;2
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: A theoretical method to calculate multidimensional Franck-Condon factors including Duschinsky effects is described and used to simulate the photoelectron spectrum of the anion SO. Geometry optimizations and harmonic vibrational frequency calculations have been performed on the XA(1) state of SO2 and (XB1)-B-2 state of SO2. Franck-Condon analyses and spectral simulation were carried out on the first photoelectron band of SO2. The theoretical spectra obtained by employing CCSD(T)/6-31 I+G(2d,p) values are in excellent agreement with the experiment. In addition, the equilibrium geometric parameters, r(c)(OS) = 0.1508 +/- 0.0005 nm and theta(e)(O-S-0) = 113.5 +/- 0.5 degrees, of the (XB1)-B-2 state of SO2, are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation. (c) 2005 Elsevier B.V. All rights reserved.
关键词[WOS]: AB-INITIO CALCULATIONS ;  POLYATOMIC-MOLECULES ;  VIBRONIC STRUCTURE ;  GROUND-STATE ;  SPECTROSCOPIC CONSTANTS ;  VIBRATIONAL STRUCTURE ;  DYNAMICAL SYMMETRY ;  ABSORPTION-BANDS ;  COMBINATION BAND ;  SULFUR-DIOXIDE
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000229392500031
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/93193
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Lab Environm Spect, Hefei 230031, Peoples R China
2.Anhui Normal Univ, Wuhu Teachers Coll, Dept Phys, Wuhan 241008, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Liang, J,Li, HY. Franck-Condon simulation of the photoelectron spectrum of SO2- including Duschinsky effects[J]. CHEMICAL PHYSICS,2005,314(1-3):317-322.
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