A time-dependent quantum dynamical study of the C+(P-2) + H-2(D-2,HD) -> CH+(CD+) + H(D) reaction

	A time-dependent quantum dynamical study of the C+(P-2) + H-2(D-2,HD) -> CH+(CD+) + H(D) reaction
	Guo, Jin 1; Zhang, Ai Jie 1; Zhou, Yong 3; Liu, Jian Yong 2; Jia, Jian Feng 1; Wu, Hai Shun 1
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/321008/149726]
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Anhui Normal Univ, Dept Phys, 1 Beijing East Rd, Wuhu 241000, Anhui, Peoples R China
推荐引用方式 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.