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题名: Franck-Condon simulation of photoelectron spectroscopy of HOO- and DOO-: including Duschinsky effects
作者: Liang, J;  Li, HY
关键词: Franck-Condon factor ;  Duschinsky effect ;  spectral simulation ;  photoelectron spectra
刊名: JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
发表日期: 2004-04-01
DOI: 10.1016/j.elspec.2004.02.159
卷: 135, 期:2-3, 页:119-125
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Technology
类目[WOS]: Spectroscopy
研究领域[WOS]: Spectroscopy
英文摘要: A theoretical method to calculate multidimensional Franck-Condon (FC) factors including Duschinsky effects is described and used to simulate the photoelectron spectra of HOO- and DOO- radicals. Geometry optimization and harmonic vibrational frequency calculations have been performed on the X-2 A" state of HOO/DOO and X-1 A' state of HOO-/DOO-. In addition, the equilibrium geometry parameter, R(OO) = 0.1493 +/- 0.0005 nm, of the X-1 A' state of HOO-/DOO- are derived by employing an iterative Franck-Condon analysis (IFCA) procedure in the spectral simulation. (C) 2004 Elsevier B.V. All rights reserved.
关键词[WOS]: AB-INITIO CALCULATIONS ;  POTENTIAL-ENERGY SURFACE ;  VIBRATIONAL STRUCTURE ;  POLYATOMIC-MOLECULES ;  VIBRONIC STRUCTURE ;  ELECTRONIC TRANSITIONS ;  DYNAMICAL SYMMETRY ;  EMISSION-SPECTRA ;  EXCITED-STATE ;  PRINCIPLE
语种: 英语
WOS记录号: WOS:000222878900004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138432
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.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Wuhu Normal Coll, Dept Phys, Wuhan 241008, Peoples R China

Recommended Citation:
Liang, J,Li, HY. Franck-Condon simulation of photoelectron spectroscopy of HOO- and DOO-: including Duschinsky effects[J]. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA,2004,135(2-3):119-125.
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