Accurate quantum mechanical calculation for the N+OH reaction

	Accurate quantum mechanical calculation for the N+OH reaction
	Chen, MD ; Tang, BY ; Han, KL ; Lou, NQ ; Zhang, JZH
刊名	journal of chemical physics
	2003-04-15
卷号	118 期号:15 页码:6852-6857
产权排序	1;1
英文摘要	accurate three-dimensional time-dependent quantum wave packet calculations for the n+oh reaction on the (3)a' potential energy surface [guadagnini, schatz, and walch, j. chem. phys. 102, 774 (1995)] have been carried out. the calculations show for the first time that the initial state-selected reaction probabilities are dominated by resonance structures, and the lifetime of the resonance is generally in the subpicosecond time scale. the calculated reaction cross sections indicate that they are a decreasing function of the translational energy, which is in agreement qualitatively with the quasiclassical trajectory calculations. the rate constants obtained from the quantum mechanical calculations are consistent with the quasiclassical trajectory results and the experimental measurements. (c) 2003 american institute of physics.
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 surfaces ; cumulative reaction probability ; h-2+oh reaction ; theoretical characterization ; state distributions ; transfer collisions ; dimension quantum ; rate constants ; wave-packets ; 6 dimensions
收录类别	SCI
原文出处	true
语种	英语
WOS记录号	WOS:000181945200016
公开日期	2010-11-30
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/83101]
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, Ctr Computat Chem, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.NYU, Dept Chem, New York, NY 10003 USA
推荐引用方式 GB/T 7714	Chen, MD,Tang, BY,Han, KL,et al. Accurate quantum mechanical calculation for the N+OH reaction[J]. journal of chemical physics,2003,118(15):6852-6857.
APA	Chen, MD,Tang, BY,Han, KL,Lou, NQ,&Zhang, JZH.(2003).Accurate quantum mechanical calculation for the N+OH reaction.journal of chemical physics,118(15),6852-6857.
MLA	Chen, MD,et al."Accurate quantum mechanical calculation for the N+OH reaction".journal of chemical physics 118.15(2003):6852-6857.