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题名: Quantum reaction dynamics of the C(D-1) + H-2(D-2) -> CH(D) plus H(D) on a new potential energy surface
作者: Sun, Zhaopeng1;  Zhang, Chunfang2;  Lin, Shiying1;  Zheng, Yujun1;  Meng, Qingtian3;  Bian, Wensheng2
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2013-07-07
DOI: 10.1063/1.4811844
卷: 139, 期:1
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: The gas-phase reaction dynamics for the C(D-1) + H-2(D-2) -> CH(D) + H(D) is investigated on a new ab initio potential energy surface (PES). The initial state-specified integral cross section and rate constant are obtained using the Chebyshev real wave packet method; the low-lying vibrational energy levels are also calculated on this new PES using Lanczos algorithm. The vibrational energy levels agree well with the experimental data and are superior to Bussery-Honvault-Honvault-Launay [B. Bussery-Honvault, P. Honvault, and J.-M. Launay, J. Chem. Phys. 115, 10701 (2001)] surfaces' results. The reaction probabilities display oscillatory structure due to the numerous long-lived resonances supported by the deep potential well. The rate constants show nearly temperature independence at the range of 100 K-350 K. (C) 2013 AIP Publishing LLC.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  CD/CH BRANCHING RATIO ;  REAL WAVE-PACKETS ;  SCATTERING CALCULATIONS ;  H-2 ;  ABSORPTION ;  SYSTEM ;  ATOMS ;  SPECTROSCOPY ;  EVOLUTION
语种: 英语
WOS记录号: WOS:000321716400018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137991
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.Shandong Univ, Sch Phys, Jinan 250100, Peoples R China
2.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
3.Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Peoples R China

Recommended Citation:
Sun, Zhaopeng,Zhang, Chunfang,Lin, Shiying,et al. Quantum reaction dynamics of the C(D-1) + H-2(D-2) -> CH(D) plus H(D) on a new potential energy surface[J]. JOURNAL OF CHEMICAL PHYSICS,2013,139(1).
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