First principles quantum dynamics study reveals subtle resonance in polyatomic reaction: The case of F+CH4 -> HF+CH3

	First principles quantum dynamics study reveals subtle resonance in polyatomic reaction: The case of F+CH4 -> HF+CH3
	Chu, TS ; Zhang, X ; Ju, LP ; Yao, L ; Han, KL ; Wang, ML ; Zhang, JZH
刊名	chemical physics letters
	2006-06-24
卷号	424 期号:4-6 页码:243-246
英文摘要	first principles quantum dynamics calculation has been carried out to investigate a recently observed resonance feature in the f + ch4 reaction by molecular beam experiment [w.c. shin, j.j. lin, k.p. liu, phys. rev. lett., 92 (2004) 103201]. the generalized semi-rigid vibrating rotor target (gsvrt) method is employed to perform the quantum dynamics calculation on new ab initio potential energy surfaces (pes) constructed from the extensive high level ab initio calculations. a resonance near the reaction threshold energy is observed in both the calculated microscopic reaction probabilities and integral cross-sections on the zyh2 pes. the calculated resonance on the zyh2 pes is in good agreement with the experimental observation. this resonance feature is highly quantum mechanical and sensitive to the accuracy of ab initio energies. (c) 2006 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]	integral cross-sections ; kohn variational principle ; potential-energy surface ; rotor target model ; s-matrix version ; chemical-reaction ; molecular-beam ; scattering
收录类别	SCI
语种	英语
WOS记录号	WOS:000238734200004
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/140026]
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.NYU, Dept Chem, New York, NY 10003 USA
推荐引用方式 GB/T 7714	Chu, TS,Zhang, X,Ju, LP,et al. First principles quantum dynamics study reveals subtle resonance in polyatomic reaction: The case of F+CH4 -> HF+CH3[J]. chemical physics letters,2006,424(4-6):243-246.
APA	Chu, TS.,Zhang, X.,Ju, LP.,Yao, L.,Han, KL.,...&Zhang, JZH.(2006).First principles quantum dynamics study reveals subtle resonance in polyatomic reaction: The case of F+CH4 -> HF+CH3.chemical physics letters,424(4-6),243-246.
MLA	Chu, TS,et al."First principles quantum dynamics study reveals subtle resonance in polyatomic reaction: The case of F+CH4 -> HF+CH3".chemical physics letters 424.4-6(2006):243-246.