Full-dimensional quantum dynamics study of the H-2 + C2H -> H + C2H2 reaction on an ab initio potential energy surface

doi:10.1063/1.4948996

	Full-dimensional quantum dynamics study of the H-2 + C2H -> H + C2H2 reaction on an ab initio potential energy surface
	Chen, Liuyang 2,3; Shao, Kejie 1,3,4; Chen, Jun 1,3,4; Yang, Minghui 2; Zhang, Dong H.1,4
刊名	JOURNAL OF CHEMICAL PHYSICS
	2016-05-21
卷号	144 期号:19
ISSN号	0021-9606
DOI	10.1063/1.4948996
文献子类	Article
英文摘要	This work performs a time-dependent wavepacket study of the H-2 + C2H -> H + C2H2 reaction on a new ab initio potential energy surface (PES). The PES is constructed using neural network method based on 68 478 geometries with energies calculated at UCCSD(T)-F12a/aug-cc-pVTZ level and covers H-2 + C2H <-> H + C2H2, H + C2H2 -> HCCH2, and HCCH2 radial isomerization reaction regions. The reaction dynamics of H-2 + C2H -> H + C2H2 are investigated using full-dimensional quantum dynamics method. The initial-state selected reaction probabilities are calculated for reactants in eight vibrational states. The calculated results showed that the H-2 vibrational excitation predominantly enhances the reactivity while the excitation of bending mode of C2H slightly inhibits the reaction. The excitations of two stretching modes of C2H molecule have negligible effect on the reactivity. The integral cross section is calculated with J-shift approximation and the mode selectivity in this reaction is discussed. The rate constants over 200-2000 K are calculated and agree well with the experimental measured values. Published by AIP Publishing.
WOS关键词	POTENTIAL-ENERGY SURFACE ; ETHYNYL RADICAL C2H ; RATE CONSTANTS ; AB-INITIO ; RATE COEFFICIENTS ; TEMPERATURE-DEPENDENCE ; H-2+C2H REACTION ; KINETICS ; TITAN ; PHOTOCHEMISTRY
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000377712600025
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/170560]
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
通讯作者	Yang, Minghui
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, Wuhan Inst Phys & Math, Key Lab Magnet Resonance Biol Syst,Natl Magnet Re, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 4.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	Chen, Liuyang,Shao, Kejie,Chen, Jun,et al. Full-dimensional quantum dynamics study of the H-2 + C2H -> H + C2H2 reaction on an ab initio potential energy surface[J]. JOURNAL OF CHEMICAL PHYSICS,2016,144(19).
APA	Chen, Liuyang,Shao, Kejie,Chen, Jun,Yang, Minghui,&Zhang, Dong H..(2016).Full-dimensional quantum dynamics study of the H-2 + C2H -> H + C2H2 reaction on an ab initio potential energy surface.JOURNAL OF CHEMICAL PHYSICS,144(19).
MLA	Chen, Liuyang,et al."Full-dimensional quantum dynamics study of the H-2 + C2H -> H + C2H2 reaction on an ab initio potential energy surface".JOURNAL OF CHEMICAL PHYSICS 144.19(2016).