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 |
| 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. |
| 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] | potential-energy surface ; cd/ch branching ratio ; real wave-packets ; scattering calculations ; h-2 ; absorption ; system ; atoms ; spectroscopy ; evolution |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000321716400018 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/137991]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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：大连化学物理研究所
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