State-resolved dynamics study of the H plus HS reaction on the (3)A ' and (3)A '' states with time-dependent quantum wave packet method
文献类型：期刊论文
| 作者 | Duan, Zhi-Xin2; Zhao, Guang-Jiu1; Wu, Hui1; Yin, Shu-Hui3 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2016-09-28 |
| 卷号 | 145期号:12 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.4962543 |
| 文献子类 | Article |
| 英文摘要 | The quantum dynamics calculations of the H + HS (v = 0, j = 0) reaction on the (3)A' and (3)A '' potential energy surfaces (PESs) are performed using the reactant coordinate based time-dependent wave packet method. State-averaged and state-resolved results for both channels of the title reaction are presented in the 0.02-1.0 eV collision energy range and compared with those carried out with quasi-classical trajectory (QCT) method. Total integral cross sections (ICSs) for both channels are in excellent agreement with previous quantum mechanical (QM)-Coriolis coupling results while poorly agree with the QCT ICSs of the exchange channel, particularly near the threshold energy region. The product rotational distributions show that for the abstraction channel, the agreement between our QM and the QCT results improves with increasing collision energy. For the exchange channel, our calculations predict colder rotational distributions as compared to those obtained by QCT calculations. Although the QM total differential cross sections (DCSs) are in qualitatively good agreement with the QCT results, the two sets of the state-to-state DCSs with several peaks exhibit great divergences. The origin of the divergences are traced by analyzing the QM DCS for the H + HS (v = 0, j = 0) -> H-2 (v' = 0, j' = 0) + S reaction on the (3)A '' PES at E-c = 1.0 eV. It is discovered that several groups of J partial waves are involved in the reaction and the shape of the DCS is greatly altered by quantum interferences between them. Published by AIP Publishing. |
| WOS关键词 | INSERTION REACTION DYNAMICS ; INITIO POTENTIAL SURFACE ; SCATTERING DYNAMICS ; CHEMICAL-REACTION ; PROCESSING UNITS ; ENERGY SURFACE ; S(D-1)+H-2 ; H2S ; INTERFERENCE ; EXCITATION |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| 出版者 | AMER INST PHYSICS |
| WOS记录号 | WOS:000385562600027 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/169940]  |
| 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 |
| 通讯作者 | Zhao, Guang-Jiu |
| 作者单位 | 1.Univ Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Dalian Jiao Tong Univ, Sch Sci, Dalian 116023, Peoples R China 3.Dalian Maritime Univ, Dept Phys, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Duan, Zhi-Xin,Zhao, Guang-Jiu,Wu, Hui,et al. State-resolved dynamics study of the H plus HS reaction on the (3)A ' and (3)A '' states with time-dependent quantum wave packet method[J]. JOURNAL OF CHEMICAL PHYSICS,2016,145(12). |
| APA | Duan, Zhi-Xin,Zhao, Guang-Jiu,Wu, Hui,&Yin, Shu-Hui.(2016).State-resolved dynamics study of the H plus HS reaction on the (3)A ' and (3)A '' states with time-dependent quantum wave packet method.JOURNAL OF CHEMICAL PHYSICS,145(12). |
| MLA | Duan, Zhi-Xin,et al."State-resolved dynamics study of the H plus HS reaction on the (3)A ' and (3)A '' states with time-dependent quantum wave packet method".JOURNAL OF CHEMICAL PHYSICS 145.12(2016). |
入库方式： OAI收割
来源：大连化学物理研究所
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