A time-dependent quantum dynamical study of the C+(P-2) + H-2(D-2,HD) -> CH+(CD+) + H(D) reaction | |
Liu, Jian Yong3; Jia, Jian Feng1; Wu, Hai Shun1; Guo, Jin1; Zhang, Ai Jie1; Zhou, Yong2 | |
刊名 | CHEMICAL PHYSICS LETTERS |
2017-12-01 | |
卷号 | 689页码:121-127 |
关键词 | Time dependent wave packet Integral cross sections Thermal rate constants |
英文摘要 | We 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. |
WOS标题词 | Science & Technology ; Physical Sciences |
类目[WOS] | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
研究领域[WOS] | Chemistry ; Physics |
关键词[WOS] | ENDOTHERMIC REACTIONS ; RATE COEFFICIENTS ; CROSS-SECTIONS ; H+CH+ REACTION ; THRESHOLD ; TEMPERATURE ; HYDROGEN ; C+ |
收录类别 | SCI |
语种 | 英语 |
WOS记录号 | WOS:000414089700019 |
内容类型 | 期刊论文 |
源URL | [http://cas-ir.dicp.ac.cn/handle/321008/149789] |
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 |
作者单位 | 1.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 |
推荐引用方式 GB/T 7714 | Liu, Jian Yong,Jia, Jian Feng,Wu, Hai Shun,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 | Liu, Jian Yong,Jia, Jian Feng,Wu, Hai Shun,Guo, Jin,Zhang, Ai Jie,&Zhou, Yong.(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 | Liu, Jian Yong,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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