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题名: Geometries of the Halocarbene anions HCF- and CF2-: ab initio calculation and Franck-Condon analysis
作者: Liang, J;  Kong, XL;  Zhang, XY;  Li, HY
关键词: ab initio calculations ;  Franck-Condon analysis ;  spectral simulation ;  anions
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
发表日期: 2004-03-01
DOI: 10.1016/j.theochem.2003.11.013
卷: 672, 期:1-3, 页:133-139
收录类别: SCI
文章类型: Article
项目归属: 102
产权排名: 2;4
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: A theoretical method to calculate multidimensional Franck-Condon factors including Duschinsky effects is described and used to simulate the photoelectron spectra of HCF- and CF2- radicals. Geometry optimization and harmonic vibrational frequency calculations have been performed on the (X) over tilde (1)A' state of HCF and (X) over tilde (2)A" state of HCF-, and (X) over tilde (1)A(1) state of CF2 and (X) over tilde B-2(1) state of CF2-. Franck-Condon analyses and spectral simulation were carried out on the first photoelectron band of HCF- and CF2- respectively. The theoretical spectra obtained by employing B3LYP/6-311 + G(2d,p) values are in excellent agreement with the observed ones. In addition, the equilibrium geometry parameters, R(CF) = 0.1475 +/- 0.0005 nm, of the (X) over tilde (2)A" state of HCF-, and r(FC) = 0.1425 +/- 0.0005 nm and angle(FCF) = 100.5 +/- 0.5degrees, of the (X) over tilde B-2(i) state of CF2-, are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation. (C) 2003 Elsevier B.V. All rights reserved.
关键词[WOS]: ION PHOTOELECTRON-SPECTROSCOPY ;  POTENTIAL-ENERGY SURFACE ;  VIBRATIONAL STRUCTURE ;  POLYATOMIC-MOLECULES ;  VIBRONIC STRUCTURE ;  DYNAMICAL SYMMETRY ;  ELECTRONIC-SPECTRA ;  EMISSION-SPECTRA ;  EXCITED-STATE ;  SIMULATION
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000220074300014
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/81199
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

Recommended Citation:
Liang, J,Kong, XL,Zhang, XY,et al. Geometries of the Halocarbene anions HCF- and CF2-: ab initio calculation and Franck-Condon analysis[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2004,672(1-3):133-139.
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