The failure of CS approximation in quantum reaction scattering with double deep well: Time-dependent calculation for O + NH reaction
文献类型：期刊论文
| 作者 | Wang, DS; Yang, MH; Han, KL; Zhang, DH |
| 刊名 | journal of theoretical & computational chemistry
 |
| 出版日期 | 2005-09-01 |
| 卷号 | 4期号:3页码:857-865 |
| 关键词 | wavepacket CS approximation CC method |
| 英文摘要 | the present paper shows the failure of cs (centrifugal sudden or coupled states) approximation in the time-dependent (td) quantum wave packet calculation for the exoergicity reaction o + nh on the 1a' potential energy surface [guadagnini, schatz and walch, j chem phys 102:774 (1995)] that has double deep wells. in order to show this, total reaction probabilities and rate constants for the title reaction are presented in this study with the cs approximation and the cc (close-coupling) method, respectively. the results show that by carrying out the wave packet propagation to several picoseconds with the cc method, we can resolve all the resonance features for the title reaction and the differences between the cs and the cc become larger as j becomes larger. when j becomes larger the agreement between the cs and the cc gets progressively worse. the failure of the cs approximation can be explained with the results of double deep wells, which cause long propagation time and make the coupling of k states important. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | cumulative reaction probability ; atom-diatom collisions ; thermal rate constants ; wave packet formalism ; h-2+oh reaction ; 6 dimensions ; dynamics ; n+oh |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000232571700009 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139867]  |
| 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.Natl Univ Singapore, Dept Computat Sci, Singapore 119260, Singapore |
| 推荐引用方式 GB/T 7714 | Wang, DS,Yang, MH,Han, KL,et al. The failure of CS approximation in quantum reaction scattering with double deep well: Time-dependent calculation for O + NH reaction[J]. journal of theoretical & computational chemistry,2005,4(3):857-865. |
| APA | Wang, DS,Yang, MH,Han, KL,&Zhang, DH.(2005).The failure of CS approximation in quantum reaction scattering with double deep well: Time-dependent calculation for O + NH reaction.journal of theoretical & computational chemistry,4(3),857-865. |
| MLA | Wang, DS,et al."The failure of CS approximation in quantum reaction scattering with double deep well: Time-dependent calculation for O + NH reaction".journal of theoretical & computational chemistry 4.3(2005):857-865. |
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。