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Time-dependent quantum wave packet study of the H+DCN -> HD+CN reaction
Ma, WY; Han, KL; Zhang, JZH
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2002-09-22
DOI10.1063/1.1501888
Volume117Issue:12Pages:5642-5646
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordREACTION 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
AbstractTime-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.
Language英语
WOS IDWOS:000177825500013
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/139183
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, 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
Recommended Citation
GB/T 7714
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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