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Theoretical study of the X+YCl (X, Y=H, D) reactions
Yao, L; Han, KL; Song, HS; Zhang, DH
KeywordAb Initio H/d Plus Dcl/hcl Collision Energy Integral Cross Section Rate Constant
Source PublicationJOURNAL OF THE CHINESE CHEMICAL SOCIETY
2003-06-01
Volume50Issue:3BPages:565-574
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordTIME-DEPENDENT QUANTUM ; POTENTIAL-ENERGY SURFACES ; THERMAL RATE COEFFICIENT ; WAVE-PACKET ; REACTION PROBABILITIES ; DIMENSIONAL QUANTUM ; CROSS-SECTIONS ; RATE CONSTANTS ; DYNAMICS ; SYSTEM
AbstractTime-dependent wave packet calculations for the reaction H+HCl and its isotopic reactions are carried out on the potential energy surface (PES) of Bian and Werner (BW2) [Bain, W.; Werner, H.-J. J Chem. Phys. 2000, 112, 220]. Reaction probabilities for the exchanged and abstraction channels are calculated from various initial rotational states of the reagent. Those have then been used to estimate reaction cross sections and rate constants which also are calculated and explained by the zero-point energy and the tunneling effect. The results of this work were compared with that of previous quasiclassical trajectory calculations and reaction dynamics experiments on the abstraction channel. In addition, the calculated rate constants are in reasonably good agreement with experimental measurements for both channels.
Language英语
WOS IDWOS:000185045500009
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/138345
Collection中国科学院大连化学物理研究所
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Dalian Univ Technol, Dept Phys, Dalian 116023, Peoples R China
4.Natl Univ Singapore, Dept Computat Sci, Singapore 117548, Singapore
Recommended Citation
GB/T 7714
Yao, L,Han, KL,Song, HS,et al. Theoretical study of the X+YCl (X, Y=H, D) reactions[J]. JOURNAL OF THE CHINESE CHEMICAL SOCIETY,2003,50(3B):565-574.
APA Yao, L,Han, KL,Song, HS,&Zhang, DH.(2003).Theoretical study of the X+YCl (X, Y=H, D) reactions.JOURNAL OF THE CHINESE CHEMICAL SOCIETY,50(3B),565-574.
MLA Yao, L,et al."Theoretical study of the X+YCl (X, Y=H, D) reactions".JOURNAL OF THE CHINESE CHEMICAL SOCIETY 50.3B(2003):565-574.
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