Classical versus quantum vibrational state distributions for the benchmark polyatomic reaction OH+D-2: Checking the validity of the QCT method

	Classical versus quantum vibrational state distributions for the benchmark polyatomic reaction OH+D-2: Checking the validity of the QCT method
	Bonnet, L.1; Espinosa-Garcia, J.2; Corchado, J. C.2; Liu, S.3; Zhang, Dong H.3
刊名	chemical physics letters
	2011-11-18
卷号	516 期号:4-6 页码:137-140
英文摘要	we report quasi-classical trajectory (qct) and exact quantum scattering (eqs) calculations on the title process performed on the ochoa-clary potential energy surface. total angular momentum was kept at zero for simplicity's sake. the product vibrational state distributions obtained from the two approaches are found to be in good agreement. in particular, the third most populated state is significantly less probable than observed experimentally for both methods. the present study tends to rule out the possible failure of the classical description as the source of the discrepancy with experimental measurements. (c) 2011 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]	trajectory method ; angular-distributions ; 6 dimensions ; dynamics ; energy ; scattering ; collisions ; molecules ; surfaces ; beam
收录类别	SCI
语种	英语
WOS记录号	WOS:000296764000004
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/142696]
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.Univ Bordeaux 1, Inst Mol Sci, F-33405 Talence, France 2.Univ Extremadura, Dept Quim Fis, E-06071 Badajoz, Spain 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	Bonnet, L.,Espinosa-Garcia, J.,Corchado, J. C.,et al. Classical versus quantum vibrational state distributions for the benchmark polyatomic reaction OH+D-2: Checking the validity of the QCT method[J]. chemical physics letters,2011,516(4-6):137-140.
APA	Bonnet, L.,Espinosa-Garcia, J.,Corchado, J. C.,Liu, S.,&Zhang, Dong H..(2011).Classical versus quantum vibrational state distributions for the benchmark polyatomic reaction OH+D-2: Checking the validity of the QCT method.chemical physics letters,516(4-6),137-140.
MLA	Bonnet, L.,et al."Classical versus quantum vibrational state distributions for the benchmark polyatomic reaction OH+D-2: Checking the validity of the QCT method".chemical physics letters 516.4-6(2011):137-140.