AN ACCURATE QUANTUM DYNAMICS STUDY OF THE N plus OH REACTION

	AN ACCURATE QUANTUM DYNAMICS STUDY OF THE N plus OH REACTION
	Ge, Mei-Hua 1; Chu, Tian-Shu 1,2; Han, Ke-Li 1
刊名	journal of theoretical & computational chemistry
	2008-08-01
卷号	7 期号:4 页码:607-613
关键词	CS approximation CC approach total reaction probability thermal rate constant
英文摘要	using time-dependent quantum wave packet method, the total reaction probabilities and thermal rate constants (trc) are calculated for the exoergic reaction n+oh on the (3)a '' potential energy surface (guadagnini r, schatz gc, walch sp, j chem phys 102: 774, 1995) under both coupled-state or centrifugal sudden (cs) approximation and coriolis-coupled or close-coupling (cc) approach. as a result, the difference between cs and cc total reaction probabilities gets more prominent when the value of total angular momentum j increases. as for trc, the calculated results are in excellent agreement with earlier experimental measurements.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, multidisciplinary
研究领域[WOS]	chemistry
关键词[WOS]	potential-energy surfaces ; rate constants ; reactions n&oh->no&h ; transfer collisions ; wave-packet ; kinetics ; scattering ; n+oh
收录类别	SCI
语种	英语
WOS记录号	WOS:000262622600011
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/140939]
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.Qingdao Univ, Inst Computat Sci & Engn, Qingdao 266071, Peoples R China
推荐引用方式 GB/T 7714	Ge, Mei-Hua,Chu, Tian-Shu,Han, Ke-Li. AN ACCURATE QUANTUM DYNAMICS STUDY OF THE N plus OH REACTION[J]. journal of theoretical & computational chemistry,2008,7(4):607-613.
APA	Ge, Mei-Hua,Chu, Tian-Shu,&Han, Ke-Li.(2008).AN ACCURATE QUANTUM DYNAMICS STUDY OF THE N plus OH REACTION.journal of theoretical & computational chemistry,7(4),607-613.
MLA	Ge, Mei-Hua,et al."AN ACCURATE QUANTUM DYNAMICS STUDY OF THE N plus OH REACTION".journal of theoretical & computational chemistry 7.4(2008):607-613.