ICCAS 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
2009-03-05
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume113Issue:9Pages:1678-1685
AbstractThe 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.
DOI10.1021/jp809618y
Indexed BySCI
Language英语
WOS IDWOS:000263732300003
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/66418
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 100190, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
Recommended Citation
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Liu, Kun]'s Articles
[Yu, Le]'s Articles
[Bian, Wensheng]'s Articles
Baidu academic
Similar articles in Baidu academic
[Liu, Kun]'s Articles
[Yu, Le]'s Articles
[Bian, Wensheng]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Liu, Kun]'s Articles
[Yu, Le]'s Articles
[Bian, Wensheng]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.