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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
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2018-02-28
ISSN0021-9606
DOI10.1063/1.5010807
Volume148Issue:8
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordQUANTUM REACTIVE SCATTERING ; CHEMICAL-REACTION DYNAMICS ; ATOM-MOLECULE COLLISIONS ; LOG-DERIVATIVE METHOD ; VIBRATIONAL-RELAXATION ; CROSS-SECTIONS ; WAVE-PACKET ; SUDDEN APPROXIMATIONS ; ROTATIONAL-EXCITATION ; FULL-DIMENSIONALITY
AbstractSolving 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.
Language英语
WOS IDWOS:000426582700002
PublisherAMER INST PHYSICS
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/168759
Collection中国科学院大连化学物理研究所
Corresponding AuthorHu, Xixi; Xie, Daiqian
Affiliation1.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
Recommended Citation
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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