An improved coupled-states approximation including the nearest neighbor Coriolis couplings for diatom-diatom inelastic collision | |
Yang, Dongzheng1; Hu, Xixi1; Zhang, Dong H.2,3; Xie, Daiqian1 | |
刊名 | JOURNAL OF CHEMICAL PHYSICS
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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 |
出版者 | AMER INST PHYSICS |
WOS记录号 | WOS:000426582700002 |
内容类型 | 期刊论文 |
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). |
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