An ab initio-based global potential energy surface for the sh3 system and full-dimensional state-to-state quantum dynamics study for the h-2 + hs -> h2s + h reaction
文献类型：期刊论文
| 作者 | Xu, Xin1; Chen, Jun2; Liu, Shu1; Zhang, Dong H.1 |
| 刊名 | Journal of computational chemistry
 |
| 出版日期 | 2019-04-15 |
| 卷号 | 40期号:10页码:1151-1160 |
| ISSN号 | 0192-8651 |
| 关键词 | Potential energy surface Differential cross sections H-2 + sh Quantum dynamics Time-dependent wave packet |
| DOI | 10.1002/jcc.25746 |
| 通讯作者 | Liu, shu(liushu1985@dicp.ac.cn) ; Zhang, dong h.(zhangdh@dicp.ac.cn) |
| 英文摘要 | An accurate potential energy surface for the ground electronic state of sh3 system has been constructed with 41,882 high level ab initio energy points and the neural network fitting method. the time-dependent wave packet method has been used to calculate the first state-to-state differential cross sections for the title reaction up to 1.2 ev in full dimensions, based on the reactant-product decoupling scheme. it is found that the majority of h2s are produced in the ground vibrational state, with a large fraction of available energy for the reaction ending up as product translational motion. the differential cross sections at the threshold energy are dominated by a very narrow peak in the backward direction. with the increase of collision energy, the width of the angular distribution increases considerably, which is a typical feature of a direct reaction via abstract mechanism, similar to the h-2 + oh -> h2o + h reaction. (c) 2018 wiley periodicals, inc. |
| WOS关键词 | CENTRIFUGAL SUDDEN APPROXIMATION ; ARRHENIUS TEMPERATURE-DEPENDENCE ; INTEGRAL CROSS-SECTIONS ; DIATOM-DIATOM REACTIONS ; ACCURACY |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Multidisciplinary |
| 语种 | 英语 |
| 出版者 | WILEY |
| WOS记录号 | WOS:000459339000010 |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2372782 |
| 专题 | 大连化学物理研究所 |
| 通讯作者 | Liu, Shu; Zhang, Dong H. |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Xiamen Univ, Coll Chem & Chem Engn, Collaborat Innovat Ctr Chem Energy Mat iChEM, Xiamen 361005, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xu, Xin,Chen, Jun,Liu, Shu,et al. An ab initio-based global potential energy surface for the sh3 system and full-dimensional state-to-state quantum dynamics study for the h-2 + hs -> h2s + h reaction[J]. Journal of computational chemistry,2019,40(10):1151-1160. |
| APA | Xu, Xin,Chen, Jun,Liu, Shu,&Zhang, Dong H..(2019).An ab initio-based global potential energy surface for the sh3 system and full-dimensional state-to-state quantum dynamics study for the h-2 + hs -> h2s + h reaction.Journal of computational chemistry,40(10),1151-1160. |
| MLA | Xu, Xin,et al."An ab initio-based global potential energy surface for the sh3 system and full-dimensional state-to-state quantum dynamics study for the h-2 + hs -> h2s + h reaction".Journal of computational chemistry 40.10(2019):1151-1160. |
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来源：大连化学物理研究所
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