Nine-dimensional quantum dynamics study of the H-2 + NH2 -> H + NH3 reaction: a rigorous test of the sudden vector projection model

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	Nine-dimensional quantum dynamics study of the H-2 + NH2 -> H + NH3 reaction: a rigorous test of the sudden vector projection model
	Song, Hongwei 1; Li, Jun 1; Yang, Minghui 2; Lu, Yunpeng 3; Guo, Hua 1
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2014-09-07
卷号	16 期号:33 页码:17770-17776
英文摘要	Reaction dynamics and mode specificity in the H-2 + NH2 -> H + NH3 reaction are investigated in full dimensionality on a recent ab in/ti based global potential energy surface. Integral cross sections from several low-lying vibrational states of both reagents have been calculated under the centrifugal sudden or J-shifting approximations, using an initial state selected time-dependent wave packet method. This nine-dimensional system provides an ideal proving ground to test our recently proposed Sudden Vector Projection (SVP) model. Our results indicate that vibrational excitation of H-2 enhances the reactivity. On the other hand, excitation of either the symmetric or antisymmetric stretching mode of NH2 inhibits the reaction, while excitation of its bending mode has a negligible effect. Furthermore, all vibrational modes are less effective than translational energy in promoting the reaction. These mode-specific features are rationalized with the SVP model.
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]	POTENTIAL-ENERGY SURFACE ; CENTRIFUGAL SUDDEN APPROXIMATION ; METHANE DISSOCIATIVE CHEMISORPTION ; INTEGRAL CROSS-SECTIONS ; SHOCK-TUBE TECHNIQUE ; FLASH-PHOTOLYSIS ; RESONANCE-ABSORPTION ; HYDROGEN ABSTRACTION ; CHEMICAL-REACTIONS ; REAGENT ROTATION
收录类别	SCI
语种	英语
WOS记录号	WOS:000341064800046
公开日期	2015-07-14
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/1421]
专题	武汉物理与数学研究所_理论与交叉研究部
作者单位	1.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA 2.Chinese Acad Sci, Key Lab Magnet Resonance Biol Syst, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance, Wuhan 430071, Peoples R China 3.Nanyang Technol Univ, Div Chem & Biol Chem, Sch Phys & Math Sci, Singapore 637371, Singapore
推荐引用方式 GB/T 7714	Song, Hongwei,Li, Jun,Yang, Minghui,et al. Nine-dimensional quantum dynamics study of the H-2 + NH2 -> H + NH3 reaction: a rigorous test of the sudden vector projection model[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2014,16(33):17770-17776.
APA	Song, Hongwei,Li, Jun,Yang, Minghui,Lu, Yunpeng,&Guo, Hua.(2014).Nine-dimensional quantum dynamics study of the H-2 + NH2 -> H + NH3 reaction: a rigorous test of the sudden vector projection model.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,16(33),17770-17776.
MLA	Song, Hongwei,et al."Nine-dimensional quantum dynamics study of the H-2 + NH2 -> H + NH3 reaction: a rigorous test of the sudden vector projection model".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16.33(2014):17770-17776.