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Isotope effect and Coriolis coupling effect for the Li plus H(D)Cl -> LiCl H(D) reaction
Zhai, Hongsheng1,2; Liang, Guanglei1,2; Ding, Junxia3; Liu, Yufang1,2
Corresponding AuthorZhai, Hongsheng(hszhai@htu.cn) ; Liu, Yufang(yf-liu@htu.cn)
Keywordisotope effect Coriolis coupling rate constant quantum wave packet
Source PublicationCHINESE PHYSICS B
2019-05-01
ISSN1674-1056
DOI10.1088/1674-1056/28/5/053401
Volume28Issue:5Pages:5
Funding ProjectNational Natural Science Foundation of China[11274096] ; National Natural Science Foundation of China[11604083]
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
WOS SubjectPhysics, Multidisciplinary
WOS Research AreaPhysics
WOS KeywordPOTENTIAL SURFACES ; LI+HCL ; SCATTERING ; COLLISIONS ; MOLECULES ; HCL
AbstractA time-dependent quantum wave packet method is used to investigate the dynamics of the Li + H(D)Cl reaction based on a new potential energy surface (J. Chem. Phys. 146 164305 (2017)). The reaction probabilities of the Coriolis coupled (CC) and centrifugal sudden (CS) calculations, the integral cross sections, the reaction rate constants are obtained. The rate constants of the Li + HCl reaction are within the error bounds at low temperature. A comparison of the CC and CS results reveals that the Coriolis coupling plays an important role in the Li + H(D)Cl reaction. The CC cross sections are larger than the CS results within the entire energy range, demonstrating that the Coriolis coupling effect can more effectively promote the Li + DCl reaction than the Li + HCl reaction. It is found that the isotope effect has a great influence on the title reaction.
Language英语
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
WOS IDWOS:000468326100001
PublisherIOP PUBLISHING LTD
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/171938
Collection中国科学院大连化学物理研究所
Corresponding AuthorZhai, Hongsheng; Liu, Yufang
Affiliation1.Henan Normal Univ, Coll Phys & Mat Sci, Xinxiang 453007, Peoples R China
2.Henan Normal Univ, Acad Phys & Mat Sci, Spectral Measurement & Applicat Infrared Mat Key, Xinxiang 453007, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Zhai, Hongsheng,Liang, Guanglei,Ding, Junxia,et al. Isotope effect and Coriolis coupling effect for the Li plus H(D)Cl -> LiCl H(D) reaction[J]. CHINESE PHYSICS B,2019,28(5):5.
APA Zhai, Hongsheng,Liang, Guanglei,Ding, Junxia,&Liu, Yufang.(2019).Isotope effect and Coriolis coupling effect for the Li plus H(D)Cl -> LiCl H(D) reaction.CHINESE PHYSICS B,28(5),5.
MLA Zhai, Hongsheng,et al."Isotope effect and Coriolis coupling effect for the Li plus H(D)Cl -> LiCl H(D) reaction".CHINESE PHYSICS B 28.5(2019):5.
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