An improved coupled-states approximation including the nearest neighbor Coriolis couplings for diatom-diatom inelastic collision
文献类型：期刊论文
| 作者 | Yang, Dongzheng1; Hu, Xixi1; Zhang, Dong H.2,3; Xie, Daiqian1 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2018-02-28 |
| 卷号 | 148期号:8 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.5010807 |
| 文献子类 | Article |
| 英文摘要 | Solving the time-independent close coupling equations of a diatom-diatom inelastic collision system by using the rigorous close-coupling approach is numerically difficult because of its expensive matrix manipulation. The coupled-states approximation decouples the centrifugal matrix by neglecting the important Coriolis couplings completely. In this work, a new approximation method based on the coupled-states approximation is presented and applied to time-independent quantum dynamic calculations. This approach only considers the most important Coriolis coupling with the nearest neighbors and ignores weaker Coriolis couplings with farther K channels. As a result, it reduces the computational costs without a significant loss of accuracy. Numerical tests for para-H-2+ortho-H-2 and para-H-2+HD inelastic collision were carried out and the results showed that the improved method dramatically reduces the errors due to the neglect of the Coriolis couplings in the coupled-states approximation. This strategy should be useful in quantum dynamics of other systems. Published by AIP Publishing. |
| WOS关键词 | QUANTUM REACTIVE SCATTERING ; CHEMICAL-REACTION DYNAMICS ; ATOM-MOLECULE COLLISIONS ; LOG-DERIVATIVE METHOD ; VIBRATIONAL-RELAXATION ; CROSS-SECTIONS ; WAVE-PACKET ; SUDDEN APPROXIMATIONS ; ROTATIONAL-EXCITATION ; FULL-DIMENSIONALITY |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000426582700002 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/168758]  |
| 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 |
| 通讯作者 | Hu, Xixi; Xie, Daiqian |
| 作者单位 | 1.Nanjing Univ, Sch Chem & Chem Engn, Inst Theoret & Computat Chem, Key Lab Mesoscop Chem, Nanjing 210023, Jiangsu, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yang, Dongzheng,Hu, Xixi,Zhang, Dong H.,et al. An improved coupled-states approximation including the nearest neighbor Coriolis couplings for diatom-diatom inelastic collision[J]. JOURNAL OF CHEMICAL PHYSICS,2018,148(8). |
| APA | Yang, Dongzheng,Hu, Xixi,Zhang, Dong H.,&Xie, Daiqian.(2018).An improved coupled-states approximation including the nearest neighbor Coriolis couplings for diatom-diatom inelastic collision.JOURNAL OF CHEMICAL PHYSICS,148(8). |
| MLA | Yang, Dongzheng,et al."An improved coupled-states approximation including the nearest neighbor Coriolis couplings for diatom-diatom inelastic collision".JOURNAL OF CHEMICAL PHYSICS 148.8(2018). |
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。