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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
KeywordIsotope Effect Quasi Classical Trajectory Vector Correlation Stereodynamic Ground State Ch2++ Potential Energy Surface
Source PublicationCOMMUNICATIONS IN THEORETICAL PHYSICS
2017-05-01
DOI10.1088/0253-6102/67/5/549
Volume67Pages:549-553
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Multidisciplinary
WOS Research AreaPhysics
WOS KeywordPOTENTIAL-ENERGY SURFACE ; PRODUCT ROTATIONAL POLARIZATION ; ION-MOLECULE REACTION ; ANGULAR-CORRELATIONS ; DYNAMICS ; DISTRIBUTIONS ; THRESHOLD ; ALIGNMENT ; HYDROGEN ; D)CD+
AbstractThe 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.
Language英语
WOS IDWOS:000403252600013
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/152088
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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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