Time-dependent Wave Packet Quantum Scattering Study of Reaction S(P-3)+H-2 -> HS+H on a New ab initio Potential Energy Surface (3)A '
文献类型：期刊论文
| 作者 | Lv, Shuang-jiang; Zhang, Pei-yu; He, Guo-zhong |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 2012-06-27 |
| 卷号 | 25期号:3页码:291-296 |
| 关键词 | Potential energy surface Quantum-scattering Time-dependent wave packet |
| 英文摘要 | a new potential energy surface is presented for the triplet state (3)a' of the chemical reaction s(p-3)+h-2 from a set of accurate ab initio data. the single point energies are computed using highly correlated complete active space self-consistent-field and multi-reference configuration interaction wave functions with a basis set of aug-cc-pv5z. we have fitted the full set of energy values using many-body expansion method with an aguado-paniagua function. based on the new potential energy surface, we carry out the time-dependent wave packet scattering calculations over the collision energy range of 0.8-2.2 ev. both the centrifugal-sudden approximation and coriolis coupling cross sections are obtained. in addition, the total reaction probabilities are calculated for the reactant h-2 initially in the vibrational states v=0-3 (j=0). it is found that initial vibrational excitation enhances the title reaction. |
| 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] | configuration-interaction calculations ; chemical-reaction dynamics ; h2s ; d-2 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000306535500007 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/143044]  |
| 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 | Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lv, Shuang-jiang,Zhang, Pei-yu,He, Guo-zhong. Time-dependent Wave Packet Quantum Scattering Study of Reaction S(P-3)+H-2 -> HS+H on a New ab initio Potential Energy Surface (3)A '[J]. chinese journal of chemical physics,2012,25(3):291-296. |
| APA | Lv, Shuang-jiang,Zhang, Pei-yu,&He, Guo-zhong.(2012).Time-dependent Wave Packet Quantum Scattering Study of Reaction S(P-3)+H-2 -> HS+H on a New ab initio Potential Energy Surface (3)A '.chinese journal of chemical physics,25(3),291-296. |
| MLA | Lv, Shuang-jiang,et al."Time-dependent Wave Packet Quantum Scattering Study of Reaction S(P-3)+H-2 -> HS+H on a New ab initio Potential Energy Surface (3)A '".chinese journal of chemical physics 25.3(2012):291-296. |
入库方式： OAI收割
来源：大连化学物理研究所
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