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题名: Isotopic Effects on Stereodynamics of the C+ + H-2 -> CH+ + H Reaction
作者: 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
发表日期: 2017-05-01
DOI: 10.1088/0253-6102/67/5/549
卷: 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
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.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  PRODUCT ROTATIONAL POLARIZATION ;  ION-MOLECULE REACTION ;  ANGULAR-CORRELATIONS ;  DYNAMICS ;  DISTRIBUTIONS ;  THRESHOLD ;  ALIGNMENT ;  HYDROGEN ;  D)CD+
语种: 英语
WOS记录号: WOS:000403252600013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/152088
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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