Quantum dynamics study of H plus DBr and D plus HBr reaction

	Quantum dynamics study of H plus DBr and D plus HBr reaction
	Zhang, Ai Jie 1; Jia, JianFeng 1; Wu, Hai Shun 1; He, Guo Zhong 2
刊名	journal of molecular modeling
	2014-09-01
卷号	20 期号:9
关键词	Nonadiabatic effect Potential energy surface Time-dependent wave-packet
英文摘要	time-dependent quantum wave packet calculations have been performed for the h + dbr and d + hbr reaction using the recent diabatic potential energy surfaces. reaction probabilities, integral cross sections, and rate constants are obtained. the results show that the isotopic effects have an influence on the nonadiabatic effect which is generally inversely proportional to the atom mass. the calculated rate constants are in good overall agreement with experimental values, indicating that the ab initio surfaces are accurate to describe the isotopic effects.
WOS标题词	science & technology ; life sciences & biomedicine ; physical sciences ; technology
类目[WOS]	biochemistry & molecular biology ; biophysics ; chemistry, multidisciplinary ; computer science, interdisciplinary applications
研究领域[WOS]	biochemistry & molecular biology ; biophysics ; chemistry ; computer science
关键词[WOS]	potential-energy surfaces ; chemical-reactions ; h+hbr reaction ; products ; hydrogen
收录类别	SCI
语种	英语
WOS记录号	WOS:000341865300002
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/145757]
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, Sch Chem & Mat Sci, Magnet Informat Mat Minist Educ, Key Lab Magnet Mol, Linfen 041004, Peoples R China 2.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	Zhang, Ai Jie,Jia, JianFeng,Wu, Hai Shun,et al. Quantum dynamics study of H plus DBr and D plus HBr reaction[J]. journal of molecular modeling,2014,20(9).
APA	Zhang, Ai Jie,Jia, JianFeng,Wu, Hai Shun,&He, Guo Zhong.(2014).Quantum dynamics study of H plus DBr and D plus HBr reaction.journal of molecular modeling,20(9).
MLA	Zhang, Ai Jie,et al."Quantum dynamics study of H plus DBr and D plus HBr reaction".journal of molecular modeling 20.9(2014).