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Isotopic Effects on Stereodynamics of the C+ + H-2 -> CH+ + H Reaction
Guo, Lu1; Yang, Yun-Fan1,2; Fan, Xiao-Xing1; Ma, Feng-Cai1; Li, Yong-Qing1
关键词Isotope Effect Quasi Classical Trajectory Vector Correlation Stereodynamic Ground State Ch2++ Potential Energy Surface
刊名COMMUNICATIONS IN THEORETICAL PHYSICS
2017-05-01
DOI10.1088/0253-6102/67/5/549
67页:549-553
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Multidisciplinary
研究领域[WOS]Physics
关键词[WOS]POTENTIAL-ENERGY SURFACE ; PRODUCT ROTATIONAL POLARIZATION ; ION-MOLECULE REACTION ; ANGULAR-CORRELATIONS ; DYNAMICS ; DISTRIBUTIONS ; THRESHOLD ; ALIGNMENT ; HYDROGEN ; D)CD+
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
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/152088
专题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
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Guo, Lu,Yang, Yun-Fan,Fan, Xiao-Xing,et al. Isotopic Effects on Stereodynamics of the C+ + H-2 -> CH+ + H Reaction[J]. COMMUNICATIONS IN THEORETICAL PHYSICS,2017,67:549-553.
APA Guo, Lu,Yang, Yun-Fan,Fan, Xiao-Xing,Ma, Feng-Cai,&Li, Yong-Qing.(2017).Isotopic Effects on Stereodynamics of the C+ + H-2 -> CH+ + H Reaction.COMMUNICATIONS IN THEORETICAL PHYSICS,67,549-553.
MLA Guo, Lu,et al."Isotopic Effects on Stereodynamics of the C+ + H-2 -> CH+ + H Reaction".COMMUNICATIONS IN THEORETICAL PHYSICS 67(2017):549-553.
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