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题名: Time-dependent quantum wave packet study of H+HCN -> H-2+CN reaction
作者: Ma, WY;  Han, KL;  Wang, ML;  Zhang, JZH
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2002-07-01
DOI: 10.1063/1.1481385
卷: 117, 期:1, 页:172-176
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
英文摘要: Time-dependent quantum wavepacket calculations for the H+HCN reaction are carried out on the ab initio potential energy surface of ter Horst [J. Chem. Phys. 105, 558 (1996)]. The dynamics calculations are performed using both the semirigid vibrating rotor target (SVRT) model [J. Chem. Phys. 111, 3929 (1999)] as well as the pseudo atom-diatom model. Total reaction probabilities from the initial ground state of the reagent are calculated for various values of the total angular momentum quantum number J. Reaction cross sections and rate constants are also calculated. The dynamical result from the SVRT calculation is compared with that from a pseudo atom-diatom calculation in which the HCN is treated as a pseudo diatom. Both the SVRT and pseudo atom-diatom calculations involve three degrees of freedom for the H+HCN reaction due to linearity of the HCN molecule at both reactant and transition states. The results from these two calculations are generally close to each other with some difference at high collision energies. The two models for the current system are essentially the same except that the rotational constant used is different. In particular, the SVRT model uses the correct rotational constant for the linear HCN molecule while the pseudo atom-diatom model produces a rotational constant which is much larger than the correct one. (C) 2002 American Institute of Physics.
关键词[WOS]: ROTOR TARGET MODEL ;  REACTION DYNAMICS ;  CN+H-2->HCN+H REACTION ;  CN+H-2 REACTION ;  SCATTERING ;  H-2+CN->H+HCN ;  APPROXIMATION ;  STATES ;  HCN ;  CN
语种: 英语
WOS记录号: WOS:000176275700023
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139181
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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.NYU, Dept Chem, New York, NY 10003 USA
3.Nanjing Univ, Inst Theoret & Computat Chem, Nanjing 210093, Peoples R China
4.Shandong Inst Light Ind, Dept Chem Engn, Jinan 250100, Peoples R China

Recommended Citation:
Ma, WY,Han, KL,Wang, ML,et al. Time-dependent quantum wave packet study of H+HCN -> H-2+CN reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2002,117(1):172-176.
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