Stereodynamics investigation of F plus HO -> HF + O(D-1) on the ground singlet potential energy surface by means of the quasi-classical trajectory method
文献类型：期刊论文
| 作者 | Zhao, Dan1,2; He, Xiaohu1,2; Guo, Wei3 |
| 刊名 | canadian journal of chemistry-revue canadienne de chimie
 |
| 出版日期 | 2014-03-01 |
| 卷号 | 92期号:3页码:250-256 |
| 关键词 | stereodynamics quasi-classical trajectory collision energy isotopic effect initial ro-vibrational excitation |
| 英文摘要 | the stereodynamics calculation of f + ho -> hf + o(d-1) was carried out using the quasi-classical trajectory method on the 1(1)a' potential energy surface provided by gomez-carrasco et al. (chem. phys. lett. 2007, 435, 188). the effect of the collision energy, isotopic substitution, and different initial ro-vibrational states on the reaction is discussed. it is found that for the initial ground state of ho (v = 0, j = 0), the degree of the forward scattering and the product polarizations remarkably change as the collision energy varies. isotopic effect leads to the increase of alignment and decrease of orientation of product rotational angular momentum. moreover, the p(theta(r)) distribution and p(phi(r)) distribution change noticeably by varying the initial vibrational number. the initial vibrational excitation plays a more important role in the enhancement of alignment and orientation distribution of j' for the title reaction. although the influence of the initial rotational excitation effect on the aligned and oriented distribution of product is not stronger than that of the initial vibrational excitation effect, the initial rotational excitation makes the alignment of the product rotational angular momentum decrease to some extent. the probabilities show that the reactivity of the title reaction strongly depends on the initial vibrational state. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | potential-energy surface ; product rotational polarization ; classical trajectory simulation ; initiated bimolecular reactions ; chemical-reaction dynamics ; transition-state ; clo+h reactions ; cross-sections ; f+oh ; quantum |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000334030900012 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/145573]  |
| 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.Dalian Univ Technol, Sch Chem Engn, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Univ South China, Sch Elect Engn, Hengyang 421001, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Dan,He, Xiaohu,Guo, Wei. Stereodynamics investigation of F plus HO -> HF + O(D-1) on the ground singlet potential energy surface by means of the quasi-classical trajectory method[J]. canadian journal of chemistry-revue canadienne de chimie,2014,92(3):250-256. |
| APA | Zhao, Dan,He, Xiaohu,&Guo, Wei.(2014).Stereodynamics investigation of F plus HO -> HF + O(D-1) on the ground singlet potential energy surface by means of the quasi-classical trajectory method.canadian journal of chemistry-revue canadienne de chimie,92(3),250-256. |
| MLA | Zhao, Dan,et al."Stereodynamics investigation of F plus HO -> HF + O(D-1) on the ground singlet potential energy surface by means of the quasi-classical trajectory method".canadian journal of chemistry-revue canadienne de chimie 92.3(2014):250-256. |
入库方式： OAI收割
来源：大连化学物理研究所
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