Time-dependent wavepacket investigation of state-to-state reactive scattering of Cl with para-H-2 including the open-shell character of the Cl atom
文献类型：期刊论文
| 作者 | Sun, Zhigang1,2,3; Zhang, Dong H.1,2; Alexander, Millard H.4,5 |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2010-01-21 |
| 卷号 | 132期号:3 |
| 关键词 | chlorine Coriolis force excited states ground states hydrogen neutral atoms potential energy surfaces spin-orbit interactions |
| 英文摘要 | we describe a time-dependent wavepacket based method for the calculation of the state-to-state cross sections for the cl+h-2 reaction including all couplings arising from the nonzero spin and electronic orbital angular momenta of the cl atom. reactant-product decoupling allows us to use a physically correct basis in both the reactant and the product arrangements. our calculated results agree well with the experimental results of yang and co-workers. we also describe a model with two coupled potential energy surfaces, which includes the spin-orbit coupling, which is responsible for the largest non-born-oppenheimer effects in the cl+h-2 reaction but neglects the off-diagonal electronically diabatic coupling and all coriolis couplings due to the electronic spin and orbital angular momenta. the comparison of the results of the full six-state and two-state models with an electronically adiabatic (one-state) description reveals that the latter describes well the reaction out of the ground spin-orbit state, while the two-state model, which is computationally much faster than the full six-state model, describes well the reaction from both the ground and excited spin-orbit states. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 研究领域[WOS] | physics |
| 关键词[WOS] | potential-energy surfaces ; integral cross-sections ; classical trajectory calculations ; born-oppenheimer approximation ; molecular-beam experiments ; wave-packet calculation ; thermal rate-constant ; der-waals complexes ; cl+h-2 reaction ; quantum scattering |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000273890800022 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141967]  |
| 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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China 3.Duke Univ, Dept Chem, Durham, NC 27708 USA 4.Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA 5.Univ Maryland, Inst Phys Sci & Technol, College Pk, MD 20742 USA |
| 推荐引用方式 GB/T 7714 | Sun, Zhigang,Zhang, Dong H.,Alexander, Millard H.. Time-dependent wavepacket investigation of state-to-state reactive scattering of Cl with para-H-2 including the open-shell character of the Cl atom[J]. journal of chemical physics,2010,132(3). |
| APA | Sun, Zhigang,Zhang, Dong H.,&Alexander, Millard H..(2010).Time-dependent wavepacket investigation of state-to-state reactive scattering of Cl with para-H-2 including the open-shell character of the Cl atom.journal of chemical physics,132(3). |
| MLA | Sun, Zhigang,et al."Time-dependent wavepacket investigation of state-to-state reactive scattering of Cl with para-H-2 including the open-shell character of the Cl atom".journal of chemical physics 132.3(2010). |
入库方式： OAI收割
来源：大连化学物理研究所
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