Theoretical study of the X+YCl (X, Y=H, D) reactions
文献类型：期刊论文
| 作者 | Yao, L; Han, KL; Song, HS; Zhang, DH |
| 刊名 | journal of the chinese chemical society
 |
| 出版日期 | 2003-06-01 |
| 卷号 | 50期号:3b页码:565-574 |
| 关键词 | ab initio H/D plus DCl/HCl collision energy integral cross section rate constant |
| 英文摘要 | time-dependent wave packet calculations for the reaction h+hcl and its isotopic reactions are carried out on the potential energy surface (pes) of bian and werner (bw2) [bain, w.; werner, h.-j. j chem. phys. 2000, 112, 220]. reaction probabilities for the exchanged and abstraction channels are calculated from various initial rotational states of the reagent. those have then been used to estimate reaction cross sections and rate constants which also are calculated and explained by the zero-point energy and the tunneling effect. the results of this work were compared with that of previous quasiclassical trajectory calculations and reaction dynamics experiments on the abstraction channel. in addition, the calculated rate constants are in reasonably good agreement with experimental measurements for both channels. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | time-dependent quantum ; potential-energy surfaces ; thermal rate coefficient ; wave-packet ; reaction probabilities ; dimensional quantum ; cross-sections ; rate constants ; dynamics ; system |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000185045500009 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/138345]  |
| 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, Ctr Computat Chem, 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.Dalian Univ Technol, Dept Phys, Dalian 116023, Peoples R China 4.Natl Univ Singapore, Dept Computat Sci, Singapore 117548, Singapore |
| 推荐引用方式 GB/T 7714 | Yao, L,Han, KL,Song, HS,et al. Theoretical study of the X+YCl (X, Y=H, D) reactions[J]. journal of the chinese chemical society,2003,50(3b):565-574. |
| APA | Yao, L,Han, KL,Song, HS,&Zhang, DH.(2003).Theoretical study of the X+YCl (X, Y=H, D) reactions.journal of the chinese chemical society,50(3b),565-574. |
| MLA | Yao, L,et al."Theoretical study of the X+YCl (X, Y=H, D) reactions".journal of the chinese chemical society 50.3b(2003):565-574. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。