DICP OpenIR
Extensive Theoretical Study on Various Low-Lying Electronic States of Silicon Monochloride Cation Including Spin-Orbit Coupling
Liu, Kun1,2; Yu, Le1,2; Bian, Wensheng1
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2009-03-05
DOI10.1021/jp809618y
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
关键词[WOS]POTENTIAL-ENERGY FUNCTION ; VAPOR-DEPOSITION ; AB-INITIO ; SICL ; SPECTROSCOPY ; PLASMA ; THERMOCHEMISTRY ; HBR/CL-2/O-2 ; IONS ; CCL
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.
语种英语
WOS记录号WOS:000263732300003
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141350
专题中国科学院大连化学物理研究所
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
推荐引用方式
GB/T 7714
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.
APA Liu, Kun,Yu, Le,&Bian, Wensheng.(2009).Extensive Theoretical Study on Various Low-Lying Electronic States of Silicon Monochloride Cation Including Spin-Orbit Coupling.JOURNAL OF PHYSICAL CHEMISTRY A,113(9),1678-1685.
MLA Liu, Kun,et al."Extensive Theoretical Study on Various Low-Lying Electronic States of Silicon Monochloride Cation Including Spin-Orbit Coupling".JOURNAL OF PHYSICAL CHEMISTRY A 113.9(2009):1678-1685.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Liu, Kun]的文章
[Yu, Le]的文章
[Bian, Wensheng]的文章
百度学术
百度学术中相似的文章
[Liu, Kun]的文章
[Yu, Le]的文章
[Bian, Wensheng]的文章
必应学术
必应学术中相似的文章
[Liu, Kun]的文章
[Yu, Le]的文章
[Bian, Wensheng]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。