Quasiclassical trajectory study of the C(D-1) + HD reaction
文献类型：期刊论文
| 作者 | Zhang, Chunfang1,2,3; Zheng, Yujun4; Cao, Jianwei1; Bian, Wensheng1,2 |
| 刊名 | RSC ADVANCES
 |
| 出版日期 | 2017 |
| 卷号 | 7期号:55页码:34348-34355 |
| 英文摘要 | The isotopic product CD/CH branching ratios, thermal rate coefficients, as well as other dynamical quantities of the C(D-1) + HD -> CD(H) + H(D) reaction are investigated by detailed quasiclassical trajectory calculations on the highly accurate singlet ground-state ((a) over tilde (1)A') and the first excited-state ((b) over tilde (1)A") global ab initio potential energy surfaces (PESs) recently constructed by us. The calculated CD/CH branching ratios are in reasonable agreement with experiment. The thermal rate coefficients in the temperature range of 200-1500 K are calculated, and the obtained values at room temperature are in very good agreement with available experimental data. The distinct topographical features between the present and previous PESs, which influence the CD/CH branching ratio, are also discussed. In addition, the effect of the (b) over tilde (1)A" PES is investigated, and the results show that the contribution from the (b) over tilde (1)A" PES to the total reactivity is rather noticeable. |
| 语种 | 英语 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/38961]  |
| 专题 | 化学研究所_分子反应动力学实验室 |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, CAS Res Educ Ctr Excellence Mol Sci, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Beijing Computat Sci Res Ctr, Beijing 100193, Peoples R China 4.Shandong Univ, Sch Phys, Jinan 250100, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Chunfang,Zheng, Yujun,Cao, Jianwei,et al. Quasiclassical trajectory study of the C(D-1) + HD reaction[J]. RSC ADVANCES,2017,7(55):34348-34355. |
| APA | Zhang, Chunfang,Zheng, Yujun,Cao, Jianwei,&Bian, Wensheng.(2017).Quasiclassical trajectory study of the C(D-1) + HD reaction.RSC ADVANCES,7(55),34348-34355. |
| MLA | Zhang, Chunfang,et al."Quasiclassical trajectory study of the C(D-1) + HD reaction".RSC ADVANCES 7.55(2017):34348-34355. |
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来源：化学研究所
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