Isotopic effect on the dynamics of the H/D plus LiH/LiD reactions Isotopic effect in the H plus LiH system

doi:10.1016/j.comptc.2016.03.020

	Isotopic effect on the dynamics of the H/D plus LiH/LiD reactions Isotopic effect in the H plus LiH system
	Zhang, Peiyu 1; He, Xiaohu 1,2; Duan, Zhi-Xin 3
刊名	COMPUTATIONAL AND THEORETICAL CHEMISTRY
	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
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000375161200023
内容类型	期刊论文
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.