DICP OpenIR
Time-dependent quantum wave packet study of H+HCN -> H-2+CN reaction
Ma, WY; Han, KL; Wang, ML; Zhang, JZH
刊名JOURNAL OF CHEMICAL PHYSICS
2002-07-01
DOI10.1063/1.1481385
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
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
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.
语种英语
WOS记录号WOS:000176275700023
引用统计
被引频次:14[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/321008/139181
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.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
推荐引用方式
GB/T 7714
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.
APA Ma, WY,Han, KL,Wang, ML,&Zhang, JZH.(2002).Time-dependent quantum wave packet study of H+HCN -> H-2+CN reaction.JOURNAL OF CHEMICAL PHYSICS,117(1),172-176.
MLA Ma, WY,et al."Time-dependent quantum wave packet study of H+HCN -> H-2+CN reaction".JOURNAL OF CHEMICAL PHYSICS 117.1(2002):172-176.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Ma, WY]的文章
[Han, KL]的文章
[Wang, ML]的文章
百度学术
百度学术中相似的文章
[Ma, WY]的文章
[Han, KL]的文章
[Wang, ML]的文章
必应学术
必应学术中相似的文章
[Ma, WY]的文章
[Han, KL]的文章
[Wang, ML]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。