Extensive Theoretical Study on Electronically Excited States and Predissociation Mechanisms of Sulfur Monoxide Including Spin-Orbit Coupling
文献类型：期刊论文
| 作者 | Yu, Le1,2; Bian, Wensheng1 |
| 刊名 | journal of computational chemistry
 |
| 出版日期 | 2011-06-01 |
| 卷号 | 32期号:8页码:1577-1588 |
| 关键词 | electronically excited states spin-orbit coupling predissociation curve crossings spectroscopic constants |
| 英文摘要 | the potential energy curves of the 69 omega states generated from the 24 lambda s states of sulfur monoxide are calculated for the first time using the internally contracted multireference configuration interaction method with the davidson correction and the entirely uncontracted aug-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. the transition properties of the b-3 sigma(-) -x-3 sigma(-) and (4)1-x0(+) transitions are predicted, and our computed franck-condon factors and radiative lifetimes match the experimental results very well. the predissociation mechanisms are investigated, and various new predissociation channels are located. we present a new interpretation on the breaking-off of the rotational levels of the b-3 sigma(-) lower vibrational states observed in experiment, and propose that the predissociation is induced by the coriolis coupling between the b-3 sigma(-) rovibrational levels and the a(3)pi state. our calculations indicate that, at nu' = 9, the b-3 sigma(-) state predissociates via the c-3 pi state; around nu' = 14, three spin-orbit-induced predissociation pathways via (1)(5)sigma(+), (2)(5)pi, and e(1)pi would be open; around nu' = 17, the pathways via (2)(1)sigma(+), (2)(3)sigma(+) and (2)(5)sigma(+) would contribute. these satisfactorily explain the experimental results about the diffuseness of the b-3 sigma(-) bands. furthermore, various predissociation pathways of the c'(3) p state are predicted, through which the c'(3)pi state could predissociate rapidly. (c) 2011 wiley periodicals, inc. j comput chem 32: 1577-1588, 2011 |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | multireference configuration-interaction ; correlated molecular calculations ; gaussian-basis sets ; vibrational-relaxation ; wave-functions ; band spectrum ; solid argon ; collisions ; atoms ; chemiluminescence |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000289429200009 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142292]  |
| 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.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yu, Le,Bian, Wensheng. Extensive Theoretical Study on Electronically Excited States and Predissociation Mechanisms of Sulfur Monoxide Including Spin-Orbit Coupling[J]. journal of computational chemistry,2011,32(8):1577-1588. |
| APA | Yu, Le,&Bian, Wensheng.(2011).Extensive Theoretical Study on Electronically Excited States and Predissociation Mechanisms of Sulfur Monoxide Including Spin-Orbit Coupling.journal of computational chemistry,32(8),1577-1588. |
| MLA | Yu, Le,et al."Extensive Theoretical Study on Electronically Excited States and Predissociation Mechanisms of Sulfur Monoxide Including Spin-Orbit Coupling".journal of computational chemistry 32.8(2011):1577-1588. |
入库方式： OAI收割
来源：大连化学物理研究所
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