Quantum reaction dynamics of the C(D-1) + H-2(D-2) -> CH(D) plus H(D) on a new potential energy surface
文献类型：期刊论文
| 作者 | Sun, Zhaopeng1; Zhang, Chunfang2; Lin, Shiying1; Zheng, Yujun1; Meng, Qingtian3; Bian, Wensheng2 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2013-07-07 |
| 卷号 | 139期号:1 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.4811844 |
| 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000321716400018 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/47057]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Sun, Zhaopeng |
| 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 |
| 推荐引用方式 GB/T 7714 | 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). |
| APA | Sun, Zhaopeng,Zhang, Chunfang,Lin, Shiying,Zheng, Yujun,Meng, Qingtian,&Bian, Wensheng.(2013).Quantum reaction dynamics of the C(D-1) + H-2(D-2) -> CH(D) plus H(D) on a new potential energy surface.JOURNAL OF CHEMICAL PHYSICS,139(1). |
| MLA | Sun, Zhaopeng,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".JOURNAL OF CHEMICAL PHYSICS 139.1(2013). |
入库方式： OAI收割
来源：化学研究所
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