New Method To Extract Final-State Information of Polyatomic Reactions Based on Normal Mode Analysis
文献类型：期刊论文
| 作者 | Ping, Leilei1,2; Tian, Li1,2; Song, Hongwei1; Yang, Minghui1 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2018-09-06 |
| 卷号 | 122期号:35页码:6997-7005 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/acs.jpca.8b06662 |
| 英文摘要 | State-to-state reaction dynamics provides a comprehensive insight into reaction mechanisms of chemical reactions at the atomic level. A new scheme to extract final-state information based on normal mode analysis is proposed in this work. Different from the traditional scheme extracting the coordinates and momenta from the last step of each trajectory, they are taken in the new scheme from a specific step of 20 each reactive trajectory within the last vibrational period of the product molecule by demanding the corresponding geometry of the step to have the minimum potential energy. Test calculations on the collisions between the atom H and the molecules H2O, H2S, and NH3 show that the new scheme works much better than the traditional one. In addition, the new scheme is applied to calculate the vibrational state distribution of the product NH2 in the reaction H + NH3 -> H-2 + NH2. |
| WOS关键词 | POTENTIAL-ENERGY SURFACE ; CLASSICAL TRAJECTORY CALCULATIONS ; HYDROGEN ABSTRACTION REACTION ; SIMPLEST CHEMICAL-REACTION ; SEMICLASSICAL EIGENVALUES ; BIMOLECULAR REACTIONS ; S(N)2 REACTION ; NUCLEOPHILIC-SUBSTITUTION ; NONSEPARABLE SYSTEMS ; TRIATOMIC-MOLECULES |
| 资助项目 | National Natural Science Foundation of China[21603266] ; National Natural Science Foundation of China[21773297] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000444354800006 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/13106]  |
| 专题 | 中国科学院武汉物理与数学研究所 |
| 通讯作者 | Song, Hongwei |
| 作者单位 | 1.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Hubei, Peoples R China 2.Huazhong Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Hubei, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ping, Leilei,Tian, Li,Song, Hongwei,et al. New Method To Extract Final-State Information of Polyatomic Reactions Based on Normal Mode Analysis[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2018,122(35):6997-7005. |
| APA | Ping, Leilei,Tian, Li,Song, Hongwei,&Yang, Minghui.(2018).New Method To Extract Final-State Information of Polyatomic Reactions Based on Normal Mode Analysis.JOURNAL OF PHYSICAL CHEMISTRY A,122(35),6997-7005. |
| MLA | Ping, Leilei,et al."New Method To Extract Final-State Information of Polyatomic Reactions Based on Normal Mode Analysis".JOURNAL OF PHYSICAL CHEMISTRY A 122.35(2018):6997-7005. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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