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题名: Spin-orbit coupling and intersystem crossing in 4H-Pyran-4-thione: CASSCF//TD-B3LYP study
作者: Lue Ling-Ling;  Liu Xin-Wen;  Yuan Kun;  Wang Yong-Cheng;  Wang Han-Qing
关键词: 4H-pyran-4-thione ;  spin-orbit coupling ;  intersystem crossing ;  phosphorescence
刊名: CHINESE JOURNAL OF CHEMISTRY
发表日期: 2007-10-01
卷: 25, 期:10, 页:1461-1466
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The intersystem crossing channels of gaseous 4H-pyran-4-thione were investigated using the CASSCF//TD-B3LYP methods and group theory. Using the effective one-electron spin-orbit Hamiltonian, the strengths of spin-orbit coupling were estimated, which plays an essential role in the spin transitions between different spin states. Calculated results show that phosphorescence and non-radiative decay via intersystem crossing to the S-1 state are concurrent processes occurring at the T-2 state. A rapid depletion of the S-0 state via intersystem crossing to the T-2 state can be mediated by the T-2 state, if spin relaxation is fast within the triplet levels. Our calculated results are in close agreement with experimental observations.
关键词[WOS]: SURFACE CROSSINGS ;  PHOTOCHEMISTRY ;  PHOTOPHYSICS ;  INVERSION ;  ENERGY ;  STATE ;  ALPHA,BETA-ENONES ;  PHOSPHORESCENCE ;  TRANSITIONS ;  SPECTRUM
语种: 英语
WOS记录号: WOS:000250356900012
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140616
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.Tianshui Normal Univ, Coll Life Sci & Chem, Tianshui 741001, Gansu, Peoples R China
2.NW Normal Univ, Coll Chem & Chem Engn, Lanzhou 730070, Gansu, Peoples R China
3.Chinese Acad Sci, Inst Chem Phys, Lanzhou 730070, Gansu, Peoples R China

Recommended Citation:
Lue Ling-Ling,Liu Xin-Wen,Yuan Kun,et al. Spin-orbit coupling and intersystem crossing in 4H-Pyran-4-thione: CASSCF//TD-B3LYP study[J]. CHINESE JOURNAL OF CHEMISTRY,2007,25(10):1461-1466.
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