AN ACCURATE QUANTUM DYNAMICS STUDY OF THE N plus OH REACTION
文献类型：期刊论文
| 作者 | Ge, Mei-Hua1; Chu, Tian-Shu1,2; Han, Ke-Li1 |
| 刊名 | journal of theoretical & computational chemistry
 |
| 出版日期 | 2008-08-01 |
| 卷号 | 7期号:4页码:607-613 |
| 关键词 | CS approximation CC approach total reaction probability thermal rate constant |
| 英文摘要 | using time-dependent quantum wave packet method, the total reaction probabilities and thermal rate constants (trc) are calculated for the exoergic reaction n+oh on the (3)a '' potential energy surface (guadagnini r, schatz gc, walch sp, j chem phys 102: 774, 1995) under both coupled-state or centrifugal sudden (cs) approximation and coriolis-coupled or close-coupling (cc) approach. as a result, the difference between cs and cc total reaction probabilities gets more prominent when the value of total angular momentum j increases. as for trc, the calculated results are in excellent agreement with earlier experimental measurements. |
| 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 surfaces ; rate constants ; reactions n&oh->no&h ; transfer collisions ; wave-packet ; kinetics ; scattering ; n+oh |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000262622600011 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140939]  |
| 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.Qingdao Univ, Inst Computat Sci & Engn, Qingdao 266071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ge, Mei-Hua,Chu, Tian-Shu,Han, Ke-Li. AN ACCURATE QUANTUM DYNAMICS STUDY OF THE N plus OH REACTION[J]. journal of theoretical & computational chemistry,2008,7(4):607-613. |
| APA | Ge, Mei-Hua,Chu, Tian-Shu,&Han, Ke-Li.(2008).AN ACCURATE QUANTUM DYNAMICS STUDY OF THE N plus OH REACTION.journal of theoretical & computational chemistry,7(4),607-613. |
| MLA | Ge, Mei-Hua,et al."AN ACCURATE QUANTUM DYNAMICS STUDY OF THE N plus OH REACTION".journal of theoretical & computational chemistry 7.4(2008):607-613. |
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。