Franck-Condon simulation of the photoelectron spectrum of SO2- including Duschinsky effects
文献类型：期刊论文
| 作者 | Liang, J; Li, HY |
| 刊名 | chemical physics
 |
| 出版日期 | 2005-07-18 |
| 卷号 | 314期号:1-3页码:317-322 |
| 关键词 | ab initio calculations Franck-Condon analysis spectral simulation anions |
| 产权排序 | 3;2 |
| 通讯作者 | 李海洋 |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 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 |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000229392500031 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/93193]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Liang, J,&Li, HY.(2005).Franck-Condon simulation of the photoelectron spectrum of SO2- including Duschinsky effects.chemical physics,314(1-3),317-322. |
| MLA | Liang, J,et al."Franck-Condon simulation of the photoelectron spectrum of SO2- including Duschinsky effects".chemical physics 314.1-3(2005):317-322. |
入库方式： OAI收割
来源：大连化学物理研究所
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