EFFECTS OF ROTATIONAL AND VIBRATIONAL EXCITATION ON THE STEREODYNAMICS OF THE O (D-1) + HCl -> OH plus Cl REACTION
文献类型：期刊论文
| 作者 | Wei, Qiang1; Wu, Victor Wei-Keh2; Zhou, Bo1 |
| 刊名 | JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 2009-12-01 |
| 卷号 | 8期号:6页码:1177-1184 |
| 关键词 | Qct Rotational And Vibrational Excitation Stereodynamics o (D-1) + HCl -> Oh Plus Cl Reaction |
| ISSN号 | 0219-6336 |
| DOI | 10.1142/S0219633609005386 |
| 英文摘要 | The stereodynamics of the title reaction on the ground 1 (1)A' potential energy surface (PES) has been studied using quasi-classical trajectory (QCT) method. Collision energy of 6.4 kcal/mol is considered, and vector properties including angular momentum alignment distributions and polarization-dependent differential cross-sections (PDDCS) of the product OH are presented. Furthermore, the influence of reagent rotational excitation and vibrational excitation on the product vector properties has also been studied in the present work. The results indicate that the distribution of the P(theta(r)) and P(phi(r)) are sensitively affected by the rotational and vibrational excitation. The rotational excitation decreases the degree of alignment and orientation, while vibrational excitation increases the degree of alignment and orientation. The PDDCS (2 pi/sigma)(d sigma(20)/d omega(t)) and (2p/sigma)(d sigma(22+)/d omega t) are sensitively influenced by rotational and vibrational excitations, while the PDDCS ((2 pi/sigma)(d sigma(00)/d omega t)) and (2 pi/sigma)(d sigma(21-)/d omega(t)) are not. The preference of forward scattering has been found from the results of PDDCS ((2 pi/sigma)(d sigma(00)/d omega(t))), which is in good agreement with the experimental results. |
| 语种 | 英语 |
| WOS记录号 | WOS:000274425700007 |
| 出版者 | WORLD SCIENTIFIC PUBL CO PTE LTD |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/68675]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Wei, Qiang |
| 作者单位 | 1.Chongqing Inst Technol, Dept Appl Phys, Chongqing 400050, Peoples R China 2.Natl Kaohsiung Univ Appl Sci, Dept Chem Engn & Mat Engn, Kaohsiung 80782, Taiwan |
| 推荐引用方式 GB/T 7714 | Wei, Qiang,Wu, Victor Wei-Keh,Zhou, Bo. EFFECTS OF ROTATIONAL AND VIBRATIONAL EXCITATION ON THE STEREODYNAMICS OF THE O (D-1) + HCl -> OH plus Cl REACTION[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2009,8(6):1177-1184. |
| APA | Wei, Qiang,Wu, Victor Wei-Keh,&Zhou, Bo.(2009).EFFECTS OF ROTATIONAL AND VIBRATIONAL EXCITATION ON THE STEREODYNAMICS OF THE O (D-1) + HCl -> OH plus Cl REACTION.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,8(6),1177-1184. |
| MLA | Wei, Qiang,et al."EFFECTS OF ROTATIONAL AND VIBRATIONAL EXCITATION ON THE STEREODYNAMICS OF THE O (D-1) + HCl -> OH plus Cl REACTION".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 8.6(2009):1177-1184. |
入库方式： OAI收割
来源：化学研究所
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