Quasiclassical Trajectory Study of the Reaction of CD4 with O(D-1)
文献类型：期刊论文
| 作者 | Shao, Ke-jie; Fu, Bi-na1; Zhang, Dong H. |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 2015-08-01 |
| 卷号 | 28期号:4页码:403-408 |
| 关键词 | Multichannel reaction Reaction dynamics Quasiclassical trajectory Potential energy surface |
| 英文摘要 | extensive quasiclassical trajectory calculations for the o(d-1)+cd4 multichannel reaction were carried out on a new global potential energy surface fit by permutationally invariant polynomials. the product branching ratios, translational energy distributions, and angular distributions of od+cd3, d+cd2od/cd3o, and d-2+dcod/d2co product channels were calculated and compared with the available experimental results. good agreement between theory and experiment has been achieved, indicating small isotope effects for the title reaction. the o(d-1)+cd4 reaction mainly proceeds through the cd3od intermediate via the trapped abstraction mechanism, with initial abstraction of the d atom rather than the direct insertion, followed by decomposition of cd3od into various products. |
| 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 ; crossed molecular-beam ; ab-initio ; reaction dynamics ; quantum dynamics ; collision energy ; chlorine atom ; pathway ; abstraction ; mechanism |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000361418000005 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/146541]  |
| 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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Shao, Ke-jie,Fu, Bi-na,Zhang, Dong H.. Quasiclassical Trajectory Study of the Reaction of CD4 with O(D-1)[J]. chinese journal of chemical physics,2015,28(4):403-408. |
| APA | Shao, Ke-jie,Fu, Bi-na,&Zhang, Dong H..(2015).Quasiclassical Trajectory Study of the Reaction of CD4 with O(D-1).chinese journal of chemical physics,28(4),403-408. |
| MLA | Shao, Ke-jie,et al."Quasiclassical Trajectory Study of the Reaction of CD4 with O(D-1)".chinese journal of chemical physics 28.4(2015):403-408. |
入库方式： OAI收割
来源：大连化学物理研究所
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