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Theoretical study of the X+YCl (X, Y=H, D) reactions
Yao, L; Han, KL; Song, HS; Zhang, DH
关键词Ab Initio H/d Plus Dcl/hcl Collision Energy Integral Cross Section Rate Constant
刊名JOURNAL OF THE CHINESE CHEMICAL SOCIETY
2003-06-01
50期:3B页:565-574
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]TIME-DEPENDENT QUANTUM ; POTENTIAL-ENERGY SURFACES ; THERMAL RATE COEFFICIENT ; WAVE-PACKET ; REACTION PROBABILITIES ; DIMENSIONAL QUANTUM ; CROSS-SECTIONS ; RATE CONSTANTS ; DYNAMICS ; SYSTEM
英文摘要Time-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.
语种英语
WOS记录号WOS:000185045500009
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138345
专题中国科学院大连化学物理研究所
作者单位1.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
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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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