ICCAS OpenIR
Extensive theoretical study on the low-lying electronic states of silicon monofluoride cation including spin-orbit coupling
Liu, Kun1,2; Bian, Wensheng1
2008-01-30
Source PublicationJOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN0192-8651
Volume29Issue:2Pages:256-265
AbstractAb initio calculations on the low-lying electronic states of SiF+ are performed using the internally contracted multireference configuration interaction method with the Davidson correction and entirely uncontracted aug-cc-pV5Z basis set. The effects of spin-orbit coupling are accounted for by the state interaction approach with the full Breit-Pauli Hamiltonian. The entire 23 Omega states generated from the 12 valence Lambda-S states, which correlate with the first dissociation channel are studied for the first time. Good agreement is found between the calculated results and the available experimental data. The spin-orbit coupling effects on the potential energy curves and spectroscopic properties are studied. Various curve crossings are revealed, which could lead to the predissociation of the a(3)Pi, A(1)Pi, and (2)(3)Sigma(+) states and the predissociation pathways are analyzed based upon the calculated spin-orbit matrix elements. The calculated ionization potentials of the ground-state SiF to a few states of SiF+ are in good agreement with the available experimental measurements. Moreover, the transition dipole moments of the dipole-allowed transitions and the transition properties for the A(3)Pi(0+)-X-1 Sigma(+)(0+) and B-3 Pi(1)-X-1 Sigma(+)(0+) transitions are predicted, including the Franck-Condon factors and the radiative lifetimes. (C) 2007 Wiley Periodicals, Inc.
KeywordExcited States Spin-orbit Coupling Predissociation Spectroscopic Constants Curve Crossings
DOI10.1002/jcc.20785
Indexed BySCI
Language英语
WOS IDWOS:000252373800012
PublisherJOHN WILEY & SONS INC
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/65170
Collection中国科学院化学研究所
Corresponding AuthorBian, Wensheng
Affiliation1.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100080, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Liu, Kun,Bian, Wensheng. Extensive theoretical study on the low-lying electronic states of silicon monofluoride cation including spin-orbit coupling[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2008,29(2):256-265.
APA Liu, Kun,&Bian, Wensheng.(2008).Extensive theoretical study on the low-lying electronic states of silicon monofluoride cation including spin-orbit coupling.JOURNAL OF COMPUTATIONAL CHEMISTRY,29(2),256-265.
MLA Liu, Kun,et al."Extensive theoretical study on the low-lying electronic states of silicon monofluoride cation including spin-orbit coupling".JOURNAL OF COMPUTATIONAL CHEMISTRY 29.2(2008):256-265.
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