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Theoretical study on low-lying electronic states of Kr-2(+), Xe-2(+), and Rn-2(+)
Liang, Yan-Ni1,2; Wang, Fan2; Guo, Jingwei1
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2013-03-07
DOI10.1063/1.4792435
Volume138Issue:9
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordPOTENTIAL-ENERGY CURVES ; COUPLED-CLUSTER THEORY ; RESOLUTION PHOTOELECTRON-SPECTROSCOPY ; ULTRAVIOLET-LASER SPECTROSCOPY ; DIATOMIC MOLECULAR-IONS ; EXCITED-STATES ; QUANTUM-CHEMISTRY ; KR-N(+) CLUSTERS ; SPECTRA ; AR-2(+)
AbstractIn 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]
Language英语
WOS IDWOS:000315874200037
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/137918
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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).
APA Liang, Yan-Ni,Wang, Fan,&Guo, Jingwei.(2013).Theoretical study on low-lying electronic states of Kr-2(+), Xe-2(+), and Rn-2(+).JOURNAL OF CHEMICAL PHYSICS,138(9).
MLA Liang, Yan-Ni,et al."Theoretical study on low-lying electronic states of Kr-2(+), Xe-2(+), and Rn-2(+)".JOURNAL OF CHEMICAL PHYSICS 138.9(2013).
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