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题名: Time-dependent quantum dynamics study of the C plus CH reaction on the 2A ' surface
作者: Tang, BY;  Chen, MD;  Han, KL;  Zhang, JZH
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2001-09-27
卷: 105, 期:38, 页:8629-8634
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Three-dimensional time-dependent quantum wave packet calculation was carried out to study the dynamics of the C + CH reaction on the 2A ' potential energy surface. The energy dependence of the calculated total reaction probabilities exhibits no long-lived resonance despite the presence of a deep well, a feature similar to that on the 1A(2) surface. The effect of initial vibrational and rotational excitation of the reagent on reactivity is investigated, and the reaction rate constants and integral cross sections are calculated and compared with quasiclassical trajectory results. This study shows that results of the quantum calculation are generally in good agreement with the QCT results and the difference is relatively small. The analysis of stereodynamics indicates that the C + CH reaction could occur within a wide range of the attack angle. The C side of the product CH (molecule or radical) is the slight favorite side for the reactive attack.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  CENTER LASER SPECTROSCOPY ;  RATE-CONSTANT ;  ABINITIO CALCULATION ;  RESONANCE SPECTRUM ;  VIBRONIC STRUCTURE ;  ELECTRONIC STATES ;  C2H SPECTRUM ;  SOLID ARGON ;  AB-INITIO
语种: 英语
WOS记录号: WOS:000171214100004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138966
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, 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.Xiangtan Univ, Dept Phys, Hunan 411105, Peoples R China
4.NYU, Dept Chem, New York, NY 10003 USA

Recommended Citation:
Tang, BY,Chen, MD,Han, KL,et al. Time-dependent quantum dynamics study of the C plus CH reaction on the 2A ' surface[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2001,105(38):8629-8634.
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