Time-dependent quantum wave packet study of F+HCl and F+DCl reactions
文献类型：期刊论文
| 作者 | Sun, Zhi-Gang; Lee, Soo Y.; Zhang, Dong-Hui |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 2007-08-27 |
| 卷号 | 20期号:4页码:365-371 |
| 关键词 | time-dependent wave packet reactive scattering F plus HCl |
| 产权排序 | 1;1 |
| 通讯作者 | 张东辉 |
| 英文摘要 | the f+hcl and f+dcl reactions are studied by the time-dependent quantum wave packet method, using the most recent potential energy surface reported by deskevich et al.. total reaction probabilities for a number of initial ro-vibrational states of hcl and dcl diatomic moiety are presented in the case of total angular momentum j=0. it is found that for both reactions the initial rotational excitation of the diatomic moiety enhances greatly the reaction probabilities but this effect is more significant for f+hcl system. this is mainly due to larger rotational constant of the hcl reagent. the initial vibrational excitation of the diatomic moiety has little effect on the reactivity for both systems except shifting down the collision energy threshold. the results indicate that the reaction coordinates for these two systems are effectively along rotational freedom degree. more quantum phenomena, such as tunneling and resonance, are observed in f+hcl reaction than f+dcl reaction, and for the initial states studied, the reactivity of the later is lower. different skewing angles of these two systems account for these isotopic differences. |
| 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 ; o(p-3) plus hcl ; deuterium-isotope variants ; heavy chemical-reactions ; separatrix crossings ; reaction probability ; reaction dynamics ; rate constants ; resonances ; scattering |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000249465100006 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/98807]  |
| 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 3.Nanyang Technol Univ, Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637616, Singapore |
| 推荐引用方式 GB/T 7714 | Sun, Zhi-Gang,Lee, Soo Y.,Zhang, Dong-Hui. Time-dependent quantum wave packet study of F+HCl and F+DCl reactions[J]. chinese journal of chemical physics,2007,20(4):365-371. |
| APA | Sun, Zhi-Gang,Lee, Soo Y.,&Zhang, Dong-Hui.(2007).Time-dependent quantum wave packet study of F+HCl and F+DCl reactions.chinese journal of chemical physics,20(4),365-371. |
| MLA | Sun, Zhi-Gang,et al."Time-dependent quantum wave packet study of F+HCl and F+DCl reactions".chinese journal of chemical physics 20.4(2007):365-371. |
入库方式： OAI收割
来源：大连化学物理研究所
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