Quasiclassical Trajectory Study of the Reaction of CD4 with O(D-1)

	Quasiclassical Trajectory Study of the Reaction of CD4 with O(D-1)
	Shao, Ke-jie ; Fu, Bi-na 1; Zhang, Dong H.
刊名	chinese journal of chemical physics
	2015-08-01
卷号	28 期号:4 页码:403-408
关键词	Multichannel reaction Reaction dynamics Quasiclassical trajectory Potential energy surface
英文摘要	extensive quasiclassical trajectory calculations for the o(d-1)+cd4 multichannel reaction were carried out on a new global potential energy surface fit by permutationally invariant polynomials. the product branching ratios, translational energy distributions, and angular distributions of od+cd3, d+cd2od/cd3o, and d-2+dcod/d2co product channels were calculated and compared with the available experimental results. good agreement between theory and experiment has been achieved, indicating small isotope effects for the title reaction. the o(d-1)+cd4 reaction mainly proceeds through the cd3od intermediate via the trapped abstraction mechanism, with initial abstraction of the d atom rather than the direct insertion, followed by decomposition of cd3od into various products.
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 ; crossed molecular-beam ; ab-initio ; reaction dynamics ; quantum dynamics ; collision energy ; chlorine atom ; pathway ; abstraction ; mechanism
收录类别	SCI
语种	英语
WOS记录号	WOS:000361418000005
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/146541]
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.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Shao, Ke-jie,Fu, Bi-na,Zhang, Dong H.. Quasiclassical Trajectory Study of the Reaction of CD4 with O(D-1)[J]. chinese journal of chemical physics,2015,28(4):403-408.
APA	Shao, Ke-jie,Fu, Bi-na,&Zhang, Dong H..(2015).Quasiclassical Trajectory Study of the Reaction of CD4 with O(D-1).chinese journal of chemical physics,28(4),403-408.
MLA	Shao, Ke-jie,et al."Quasiclassical Trajectory Study of the Reaction of CD4 with O(D-1)".chinese journal of chemical physics 28.4(2015):403-408.