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题名: Extensive theoretical study on the low-lying electronic states of silicon monofluoride cation including spin-orbit coupling
作者: Liu, Kun1, 2;  Bian, Wensheng1
关键词: excited states ;  spin-orbit coupling ;  predissociation ;  spectroscopic constants ;  curve crossings
刊名: JOURNAL OF COMPUTATIONAL CHEMISTRY
发表日期: 2008-01-30
DOI: 10.1002/jcc.20785
卷: 29, 期:2, 页:256-265
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Ab initio calculations on the low-lying electronic states of SiF+ are performed using the internally contracted multireference configuration interaction method with the Davidson correction and entirely uncontracted aug-cc-pV5Z basis set. The effects of spin-orbit coupling are accounted for by the state interaction approach with the full Breit-Pauli Hamiltonian. The entire 23 Omega states generated from the 12 valence Lambda-S states, which correlate with the first dissociation channel are studied for the first time. Good agreement is found between the calculated results and the available experimental data. The spin-orbit coupling effects on the potential energy curves and spectroscopic properties are studied. Various curve crossings are revealed, which could lead to the predissociation of the a(3)Pi, A(1)Pi, and (2)(3)Sigma(+) states and the predissociation pathways are analyzed based upon the calculated spin-orbit matrix elements. The calculated ionization potentials of the ground-state SiF to a few states of SiF+ are in good agreement with the available experimental measurements. Moreover, the transition dipole moments of the dipole-allowed transitions and the transition properties for the A(3)Pi(0+)-X-1 Sigma(+)(0+) and B-3 Pi(1)-X-1 Sigma(+)(0+) transitions are predicted, including the Franck-Condon factors and the radiative lifetimes. (C) 2007 Wiley Periodicals, Inc.
关键词[WOS]: MULTIREFERENCE CONFIGURATION-INTERACTION ;  CORRELATED MOLECULAR CALCULATIONS ;  POTENTIAL-ENERGY CURVES ;  GAUSSIAN-BASIS SETS ;  SPECTROSCOPIC PROPERTIES ;  WAVE-FUNCTIONS ;  SIF+ ;  IONIZATION ;  XEF2 ;  THERMOCHEMISTRY
语种: 英语
WOS记录号: WOS:000252373800012
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141148
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, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100080, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China

Recommended Citation:
Liu, Kun,Bian, Wensheng. Extensive theoretical study on the low-lying electronic states of silicon monofluoride cation including spin-orbit coupling[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2008,29(2):256-265.
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