Effects of reagent rotational excitation on the H + CHD3 -> H-2 + CD3 reaction: A seven dimensional time-dependent wave packet study

	Effects of reagent rotational excitation on the H + CHD3 -> H-2 + CD3 reaction: A seven dimensional time-dependent wave packet study
	Zhang, Zhaojun 1; Zhang, Dong H.
刊名	journal of chemical physics
	2014-10-14
卷号	141 期号:14
英文摘要	seven-dimensional time-dependent wave packet calculations have been carried out for the title reaction to obtain reaction probabilities and cross sections for chd3 in j(0) = 1, 2 rotationally excited initial states with k(0) = 0 - j(0) (the projection of chd3 rotational angular momentum on its c-3 axis). under the centrifugal sudden (cs) approximation, the initial states with the projection of the total angular momentum on the body fixed axis (k-0) equal to k(0) are found to be much more reactive, indicating strong dependence of reactivity on the orientation of the reagent chd3 with respect to the relative velocity between the reagents h and chd3. however, at the coupled-channel (cc) level this dependence becomes much weak although in general the k-0 specified cross sections for the k-0 = k(0) initial states remain primary to the overall cross sections, implying the coriolis coupling is important to the dynamics of the reaction. the calculated cs and cc integral cross sections obtained after k-0 averaging for the j(0) = 1, 2 initial states with all different k(0) are essentially identical to the corresponding cs and cc results for the j(0) = 0 initial state, meaning that the initial rotational excitation of chd3 up to j(0) = 2, regardless of its initial k(0), does not have any effect on the total cross sections for the title reaction, and the errors introduced by the cs approximation on integral cross sections for the rotationally excited j(0) = 1, 2 initial states are the same as those for the j(0) = 0 initial state. (c) 2014 aip publishing llc.
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, atomic, molecular & chemical
研究领域[WOS]	physics
关键词[WOS]	potential-energy surface ; hydrogen abstraction reaction ; thermal rate constants ; stretch excited chd3 ; reduced dimensionality ; quantum dynamics ; h+ch4 reaction ; scattering ; model ; atoms
收录类别	SCI
语种	英语
WOS记录号	WOS:000343988500019
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/145534]
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Zhaojun,Zhang, Dong H.. Effects of reagent rotational excitation on the H + CHD3 -> H-2 + CD3 reaction: A seven dimensional time-dependent wave packet study[J]. journal of chemical physics,2014,141(14).
APA	Zhang, Zhaojun,&Zhang, Dong H..(2014).Effects of reagent rotational excitation on the H + CHD3 -> H-2 + CD3 reaction: A seven dimensional time-dependent wave packet study.journal of chemical physics,141(14).
MLA	Zhang, Zhaojun,et al."Effects of reagent rotational excitation on the H + CHD3 -> H-2 + CD3 reaction: A seven dimensional time-dependent wave packet study".journal of chemical physics 141.14(2014).