Isotopic Effects on Stereodynamics of the C+ + H-2 -> CH+ + H Reaction

doi:10.1088/0253-6102/67/5/549

	Isotopic Effects on Stereodynamics of the C+ + H-2 -> CH+ + H Reaction
	Yang, Yun-Fan 1,2; Fan, Xiao-Xing 1; Ma, Feng-Cai 1; Li, Yong-Qing 1; Guo, Lu 1
刊名	COMMUNICATIONS IN THEORETICAL PHYSICS
	2017-05-01
卷号	67 页码:549-553
关键词	Isotope Effect Quasi Classical Trajectory Vector Correlation Stereodynamic Ground State Ch2++ Potential Energy Surface
DOI	10.1088/0253-6102/67/5/549
英文摘要	The effects of isotope substitution on stereodynamic properties for the reactions C+ + H-2/HD/HT -> CH+ + H/D/T have been studied applying a quasi classical trajectory method occurring on the new ground state CH2+ potential energy surface [J. Chem. Phys. 142 (2015) 124302]. In the center of mass coordinates applying the quasi classical trajectory method to investigate the orientation and the alignment of the product molecule. Differential cross section and three angle distribution functions P(theta(r)), P(phi(r)), P(theta(r),phi(r)) on the potential energy surface that fixed the collision energy with a value is 40 kcal/mol have been studied. The isotope effect becomes more and more important with the reagent molecules H-2 changing into HD and HT. P(theta(r),phi(r)) as the joint probability density function of both polar angles. r and. r, which can illustrate more detailed dynamics information. The isotope effect is obvious influence on the properties of stereodynamics in the reactions of C+ + H-2/HD/HT -> CH+ + H/D/T.
语种	英语
WOS记录号	WOS:000403252600013
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/152088]
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.Liaoning Univ, Dept Phys, Shenyang 110036, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Yang, Yun-Fan,Fan, Xiao-Xing,Ma, Feng-Cai,et al. Isotopic Effects on Stereodynamics of the C+ + H-2 -> CH+ + H Reaction[J]. COMMUNICATIONS IN THEORETICAL PHYSICS,2017,67:549-553.
APA	Yang, Yun-Fan,Fan, Xiao-Xing,Ma, Feng-Cai,Li, Yong-Qing,&Guo, Lu.(2017).Isotopic Effects on Stereodynamics of the C+ + H-2 -> CH+ + H Reaction.COMMUNICATIONS IN THEORETICAL PHYSICS,67,549-553.
MLA	Yang, Yun-Fan,et al."Isotopic Effects on Stereodynamics of the C+ + H-2 -> CH+ + H Reaction".COMMUNICATIONS IN THEORETICAL PHYSICS 67(2017):549-553.