Seven-dimensional quantum dynamics study of the H+NH3 -> H-2+NH2 reaction

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 2011年以前论文发表（包括2011年）

	Seven-dimensional quantum dynamics study of the H+NH3 -> H-2+NH2 reaction
	Yanga, Minghui ; Corchado, Jose C.
刊名	JOURNAL OF CHEMICAL PHYSICS
	2007-06-07
卷号	126 期号:21
英文摘要	Initial state-selected time-dependent wave packet dynamics calculations have been performed for the H+NH3 -> H-2+NH2 reaction using a seven-dimensional model and an analytical potential energy surface based on the one developed by Corchado and Espinosa-Garcia [J. Chem. Phys. 106, 4013 (1997)]. The model assumes that the two spectator NH bonds are fixed at their equilibrium values. The total reaction probabilities are calculated for the initial ground and seven excited states of NH3 with total angular momentum J=0. The converged cross sections for the reaction are also reported for these initial states. Thermal rate constants are calculated for the temperature range 200-2000 K and compared with transition state theory results and the available experimental data. The study shows that (a) the total reaction probabilities are overall very small, (b) the symmetric and asymmetric NH stretch excitations enhance the reaction significantly and almost all of the excited energy deposited was used to reduce the reaction threshold, (c) the excitation of the umbrella and bending motion have a smaller contribution to the enhancement of reactivity, (d) the main contribution to the thermal rate constants is thought to come from the ground state at low temperatures and from the stretch excited states at high temperatures, and (e) the calculated thermal rate constants are three to ten times smaller than the experimental data and transition state theory results. (c) 2007 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 SURFACE ; ROTOR TARGET MODEL ; TRANSITION-STATE THEORY ; THERMAL RATE CONSTANTS ; DIATOM-DIATOM REACTIONS ; SHOCK-TUBE TECHNIQUE ; REDUCED-DIMENSIONALITY ; REACTION PROBABILITIES ; 1ST-PRINCIPLES THEORY ; ABSTRACTION REACTION
收录类别	SCI
语种	英语
WOS记录号	WOS:000247106600022
公开日期	2015-10-13
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/7919]
专题	武汉物理与数学研究所_2011年以前论文发表（包括2011年）
作者单位	1.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 2.Univ Extremadura, Dept Quim Fis, E-06071 Badajoz, Spain
推荐引用方式 GB/T 7714	Yanga, Minghui,Corchado, Jose C.. Seven-dimensional quantum dynamics study of the H+NH3 -> H-2+NH2 reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2007,126(21).
APA	Yanga, Minghui,&Corchado, Jose C..(2007).Seven-dimensional quantum dynamics study of the H+NH3 -> H-2+NH2 reaction.JOURNAL OF CHEMICAL PHYSICS,126(21).
MLA	Yanga, Minghui,et al."Seven-dimensional quantum dynamics study of the H+NH3 -> H-2+NH2 reaction".JOURNAL OF CHEMICAL PHYSICS 126.21(2007).