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题名: Extensive Theoretical Study on Various Low-Lying Electronic States of Silicon Monochloride Cation Including Spin-Orbit Coupling
作者: Liu, Kun1, 2;  Yu, Le1, 2;  Bian, Wensheng1
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2009-03-05
DOI: 10.1021/jp809618y
卷: 113, 期:9, 页:1678-1685
收录类别: SCI
文章类型: Article
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: The potential energy curves of the 23 Omega states generated from the 12 valence A-S states of silicon monochloride cation are calculated for the first time using the internally contracted multireference configuration interaction method with the Davidson correction and entirely uncontracted cc-pV5Z basis set. Spin-orbit coupling is taken into account by the state interaction approach with the full Breit-Pauli Hamiltonian. Very good agreement is achieved between our computed spectroscopic properties and the available experimental data. In particular, the adiabatic excitation energies of the a(3)Pi(0+) and a(3)Pi(1) states computed by us are 31 708 and 31 830 cm(-1), respectively, in excellent agreement with the respective experimental values of 31 721 +/- 2 and 31 836 +/- 3 cm(-1). The curve crossings and the predissociation mechanism are investigated. The transition dipole moments are analyzed and the transition properties of the a(3)Pi(0+) - Chi(1)Sigma(+)(0+) and a(3)Pi(1) - Chi(1)Sigma(+)(0+) transitions are predicted, including the Franck-Condon factors and the radiative lifetimes.
关键词[WOS]: POTENTIAL-ENERGY FUNCTION ;  VAPOR-DEPOSITION ;  AB-INITIO ;  SICL ;  SPECTROSCOPY ;  PLASMA ;  THERMOCHEMISTRY ;  HBR/CL-2/O-2 ;  IONS ;  CCL
语种: 英语
WOS记录号: WOS:000263732300003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141350
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 100190, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China

Recommended Citation:
Liu, Kun,Yu, Le,Bian, Wensheng. Extensive Theoretical Study on Various Low-Lying Electronic States of Silicon Monochloride Cation Including Spin-Orbit Coupling[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2009,113(9):1678-1685.
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