Spin-orbit coupling and intersystem crossing in 4H-Pyran-4-thione: CASSCF//TD-B3LYP study
文献类型：期刊论文
| 作者 | Lue Ling-Ling; Liu Xin-Wen; Yuan Kun; Wang Yong-Cheng; Wang Han-Qing |
| 刊名 | chinese journal of chemistry
 |
| 出版日期 | 2007-10-01 |
| 卷号 | 25期号:10页码:1461-1466 |
| 关键词 | 4H-pyran-4-thione spin-orbit coupling intersystem crossing phosphorescence |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | surface crossings ; photochemistry ; photophysics ; inversion ; energy ; state ; alpha,beta-enones ; phosphorescence ; transitions ; spectrum |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000250356900012 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140616]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Lue Ling-Ling,Liu Xin-Wen,Yuan Kun,Wang Yong-Cheng,&Wang Han-Qing.(2007).Spin-orbit coupling and intersystem crossing in 4H-Pyran-4-thione: CASSCF//TD-B3LYP study.chinese journal of chemistry,25(10),1461-1466. |
| MLA | Lue Ling-Ling,et al."Spin-orbit coupling and intersystem crossing in 4H-Pyran-4-thione: CASSCF//TD-B3LYP study".chinese journal of chemistry 25.10(2007):1461-1466. |
入库方式： OAI收割
来源：大连化学物理研究所
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