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Isotopic effect on the dynamics of the H/D plus LiH/LiD reactions Isotopic effect in the H plus LiH system
He, Xiaohu1,2; Zhang, Peiyu1; Duan, Zhi-Xin3
Keywordh Plus Lih Reaction Integral Cross Section Rate Constants Isotopic Effect
Source PublicationCOMPUTATIONAL AND THEORETICAL CHEMISTRY
2016-05-15
ISSN2210-271X
DOI10.1016/j.comptc.2016.03.020
Volume1084Pages:188-195
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordPOTENTIAL-ENERGY SURFACE ; WAVE-PACKET DYNAMICS ; PRODUCT ROTATIONAL POLARIZATION ; EARLY UNIVERSE ; RADIATIVE ASSOCIATION ; VIBRATIONAL-EXCITATION ; SCATTERING DYNAMICS ; LITHIUM CHEMISTRY ; QUANTUM DYNAMICS ; PROCESSING UNITS
AbstractThe 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.
Language英语
WOS IDWOS:000375161200023
PublisherELSEVIER SCIENCE BV
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Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/170853
Collection中国科学院大连化学物理研究所
Corresponding AuthorDuan, Zhi-Xin
Affiliation1.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
Recommended Citation
GB/T 7714
He, Xiaohu,Zhang, Peiyu,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 He, Xiaohu,Zhang, Peiyu,&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 He, Xiaohu,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.
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