ICCAS OpenIR
Theoretical study on potential energy curves and spectroscopy properties of ground and low-lying excited electronic states of BrCl(+)
Wang MingWei; Wang BingWu; Chen ZhiDa
2008-06-01
Source PublicationSCIENCE IN CHINA SERIES B-CHEMISTRY
ISSN1006-9291
Volume51Issue:6Pages:521-528
AbstractThe calculations on the potential energy curves and spectroscopic constants of the ground and low-lying excited states of BrCl(+), one of the important molecular ions in environment science, have been performed by using the multireference configuration interaction method at high level of theory in quantum chemistry. Through analyses of the effects of the spin-orbit coupling interaction on the electronic structures and spectroscopic properties, the multiconfiguration characteristic of the X(2)Pi ground state and low-lying excited states was established. The spin-orbit coupling splitting energy of the X(2)Pi ground state was calculated to be 1814 cm(-1), close to the experimental value 2070 cm(-1). The spin-orbit coupling splitting energy of the (2)Pi(II) exited state was predicted to be 766 cm(-1). The transition dipole moments and Frank-Condon factors of the 3/2(III)-X3/2 and 1/2(III)-1/2(I) transitions were estimated, and the radiative lifetimes of the two transitions were briefly discussed.
KeywordBrcl(+) Ab Initio Mrci(Sd) Plus q Method Spin-orbit Coupling Low-lying Excited State Potential Energy Curves
DOI10.1007/s11426-007-0135-4
Indexed BySCI
Language英语
WOS IDWOS:000256011200002
PublisherSCIENCE PRESS
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/64036
Collection中国科学院化学研究所
Corresponding AuthorChen ZhiDa
AffiliationPeking Univ, Beijing Natl Lab Mol Sci, State Key Lab Rare Earth Mat Chem & Applicat, Coll Chem & Mol Engn, Beijing 100871, Peoples R China
Recommended Citation
GB/T 7714
Wang MingWei,Wang BingWu,Chen ZhiDa. Theoretical study on potential energy curves and spectroscopy properties of ground and low-lying excited electronic states of BrCl(+)[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,2008,51(6):521-528.
APA Wang MingWei,Wang BingWu,&Chen ZhiDa.(2008).Theoretical study on potential energy curves and spectroscopy properties of ground and low-lying excited electronic states of BrCl(+).SCIENCE IN CHINA SERIES B-CHEMISTRY,51(6),521-528.
MLA Wang MingWei,et al."Theoretical study on potential energy curves and spectroscopy properties of ground and low-lying excited electronic states of BrCl(+)".SCIENCE IN CHINA SERIES B-CHEMISTRY 51.6(2008):521-528.
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