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题名: Theoretical study on low-lying electronic states of Kr-2(+), Xe-2(+), and Rn-2(+)
作者: Liang, Yan-Ni1, 2;  Wang, Fan2;  Guo, Jingwei1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2013-03-07
DOI: 10.1063/1.4792435
卷: 138, 期:9
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: In this work, the equation-of-motion coupled-cluster approach with spin-orbit coupling (SOC) for ionization potentials (IP) at the singles and doubles level (EOMIP-CCSD) is employed to calculate spectroscopic constants of low-lying states of rare gas dimer ions Kr-2(+), Xe-2(+), and Rn-2(+). Two approaches are proposed to include contributions of triples: (1) energies of these states are calculated by adding the IPs from EOMIP-CCSD and the CCSD(T) energy of the rare gas dimers and (2) CCSD(T) energies without SOC for Rg(2)(+) are first calculated and energies of these states with SOC are determined subsequently using the SOC matrix between these states. The first approach can provide accurate results for the three most stable states, while overestimates bond lengths for the other states. The second approach has been adopted previously and the SOC matrix element between (2)Sigma(+)(1/2) and (2)Pi(1/2) states was set to be 1/root 2 times that of the SOC constant. In our work, the SOC matrix elements are determined from the calculated IPs and reasonable results for these states can be achieved with this approach, which could be useful for experimental works. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4792435]
关键词[WOS]: POTENTIAL-ENERGY CURVES ;  COUPLED-CLUSTER THEORY ;  RESOLUTION PHOTOELECTRON-SPECTROSCOPY ;  ULTRAVIOLET-LASER SPECTROSCOPY ;  DIATOMIC MOLECULAR-IONS ;  EXCITED-STATES ;  QUANTUM-CHEMISTRY ;  KR-N(+) CLUSTERS ;  SPECTRA ;  AR-2(+)
语种: 英语
WOS记录号: WOS:000315874200037
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137918
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, Dalian Inst Chem Phys, Key Lab Chem Laser, Dalian 116023, Peoples R China
2.Sichuan Univ, Coll Chem, Chengdu 610064, Peoples R China

Recommended Citation:
Liang, Yan-Ni,Wang, Fan,Guo, Jingwei. Theoretical study on low-lying electronic states of Kr-2(+), Xe-2(+), and Rn-2(+)[J]. JOURNAL OF CHEMICAL PHYSICS,2013,138(9).
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