Isotopic effect on the dynamics of the H/D plus LiH/LiD reactions Isotopic effect in the H plus LiH system
文献类型：期刊论文
| 作者 | Zhang, Peiyu1; He, Xiaohu1,2; Duan, Zhi-Xin3 |
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2016-05-15 |
| 卷号 | 1084页码:188-195 |
| 关键词 | h Plus Lih Reaction Integral Cross Section Rate Constants Isotopic Effect |
| ISSN号 | 2210-271X |
| DOI | 10.1016/j.comptc.2016.03.020 |
| 文献子类 | Article |
| 英文摘要 | The H/D + LiH/LiD (v= 0, j = 0) -> H-2/HD/D-2 + Li reactions are studied using the time-dependent wave packet (TDWP) and quasi-classical trajectory (QCT) methods on a ground state potential energy surface (PES). Integral cross sections and rate constants are calculated. The present quantum and classical integral cross sections are in good agreement with each other. The total integral cross sections and rate constants are found to be in reasonable agreement with the available literature results. We compare the dynamics among different isotopic variants of the reactions: the integral cross section of the D+LiH reaction is largest among the four reactions, and the rate constant of the H + LiH reaction is the largest one. We also analyze the state-to-state rate constants in detail, and find that not only the products are preferentially formed in their excited rovibrational states, but also the favored final state varies with temperature. Besides, the favored final states of the title reactions are different with each other because of the isotopic effect. (c) 2016 Elsevier B.V. All rights reserved. |
| WOS关键词 | POTENTIAL-ENERGY SURFACE ; WAVE-PACKET DYNAMICS ; PRODUCT ROTATIONAL POLARIZATION ; EARLY UNIVERSE ; RADIATIVE ASSOCIATION ; VIBRATIONAL-EXCITATION ; SCATTERING DYNAMICS ; LITHIUM CHEMISTRY ; QUANTUM DYNAMICS ; PROCESSING UNITS |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000375161200023 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/170852]  |
| 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 | Duan, Zhi-Xin |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Dalian Univ Technol, Sch Chem Engn, Dalian 116023, Peoples R China 3.Dalian Jiao Tong Univ, Sch Sci, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Peiyu,He, Xiaohu,Duan, Zhi-Xin. Isotopic effect on the dynamics of the H/D plus LiH/LiD reactions Isotopic effect in the H plus LiH system[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2016,1084:188-195. |
| APA | Zhang, Peiyu,He, Xiaohu,&Duan, Zhi-Xin.(2016).Isotopic effect on the dynamics of the H/D plus LiH/LiD reactions Isotopic effect in the H plus LiH system.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1084,188-195. |
| MLA | Zhang, Peiyu,et al."Isotopic effect on the dynamics of the H/D plus LiH/LiD reactions Isotopic effect in the H plus LiH system".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1084(2016):188-195. |
入库方式： OAI收割
来源：大连化学物理研究所
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