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Time-dependent quantum wave packet study of the H+DCN -> HD+CN reaction
Ma, WY; Han, KL; Zhang, JZH
刊名JOURNAL OF CHEMICAL PHYSICS
2002-09-22
DOI10.1063/1.1501888
117期:12页:5642-5646
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]REACTION PROBABILITIES ; H-2+OH REACTION ; H+H2O->H-2+OH REACTION ; MOLECULAR-COLLISIONS ; DIMENSIONAL QUANTUM ; CROSS-SECTIONS ; H+O-2 REACTION ; RATE CONSTANTS ; 6 DIMENSIONS ; DYNAMICS
英文摘要Time-dependent wave packet calculation for the reaction H+DCN-->HD+CN is carried out using the semirigid vibrating rotor target model [J. Z. H. Zhang, J. Chem. Phys. 111, 3929 (1999)] on the TSH3 potential energy surface [J. Chem. Phys. 105, 558 (1996)]. Reaction probabilities are calculated from various initial rovibrational states of the reagent. Reaction cross sections and rate constants are calculated and are compared with the previous results for the isotopic reaction H+HCN on the same potential energy surface. (C) 2002 American Institute of Physics.
语种英语
WOS记录号WOS:000177825500013
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被引频次:7[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139183
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, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Shandong Inst Light Ind, Dept Chem Engn, Jinan 250100, Peoples R China
3.NYU, Dept Chem, New York, NY 10003 USA
4.Nanjing Univ, Inst Theoret & Computat Chem, Coll Chem & Chem Engn, Nanjing 210093, Peoples R China
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Ma, WY,Han, KL,Zhang, JZH. Time-dependent quantum wave packet study of the H+DCN -> HD+CN reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2002,117(12):5642-5646.
APA Ma, WY,Han, KL,&Zhang, JZH.(2002).Time-dependent quantum wave packet study of the H+DCN -> HD+CN reaction.JOURNAL OF CHEMICAL PHYSICS,117(12),5642-5646.
MLA Ma, WY,et al."Time-dependent quantum wave packet study of the H+DCN -> HD+CN reaction".JOURNAL OF CHEMICAL PHYSICS 117.12(2002):5642-5646.
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