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A time-dependent quantum dynamical study of the C+(P-2) + H-2(D-2,HD) -> CH+(CD+) + H(D) reaction
Guo, Jin1; Zhang, Ai Jie1; Zhou, Yong2; Liu, Jian Yong3; Jia, Jian Feng1; Wu, Hai Shun1
KeywordTime Dependent Wave Packet Integral Cross Sections Thermal Rate Constants
Source PublicationCHEMICAL PHYSICS LETTERS
2017-12-01
DOI10.1016/j.cplett.2017.09.056
Volume689Pages:121-127
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordENDOTHERMIC REACTIONS ; RATE COEFFICIENTS ; CROSS-SECTIONS ; H+CH+ REACTION ; THRESHOLD ; TEMPERATURE ; HYDROGEN ; C+
AbstractWe present time-dependent quantum wave packet calculations for the C+(P-2) + H-2(D-2,HD) -> CH+(CD+) + H(D) reactions on the ground 1(2)A' potential energy surface developed by Li et al. ( 2015). The reaction probabilities, the integral cross sections and the thermal rate constants were obtained. The calculated thresholds of title reactions agree well with the thermochemical endothermicities. Moreover, the calculated thermal rate constant of C+ + H-2 reaction agrees well with experimental data, however, smaller than the experimental data for the C+ + HD and C+ + D-2 reactions. (C) 2017 Elsevier B.V. All rights reserved.
Language英语
WOS IDWOS:000414089700019
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/149789
Collection中国科学院大连化学物理研究所
Affiliation1.Shanxi Normal Univ, Key Lab Magnet Mol & Magnet Informat Mat, Minist Educ, Sch Chem & Mat Sci, Linfen 041004, Peoples R China
2.Anhui Normal Univ, Dept Phys, 1 Beijing East Rd, Wuhu 241000, Anhui, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Guo, Jin,Zhang, Ai Jie,Zhou, Yong,et al. A time-dependent quantum dynamical study of the C+(P-2) + H-2(D-2,HD) -> CH+(CD+) + H(D) reaction[J]. CHEMICAL PHYSICS LETTERS,2017,689:121-127.
APA Guo, Jin,Zhang, Ai Jie,Zhou, Yong,Liu, Jian Yong,Jia, Jian Feng,&Wu, Hai Shun.(2017).A time-dependent quantum dynamical study of the C+(P-2) + H-2(D-2,HD) -> CH+(CD+) + H(D) reaction.CHEMICAL PHYSICS LETTERS,689,121-127.
MLA Guo, Jin,et al."A time-dependent quantum dynamical study of the C+(P-2) + H-2(D-2,HD) -> CH+(CD+) + H(D) reaction".CHEMICAL PHYSICS LETTERS 689(2017):121-127.
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