An improved coupled-states approximation including the nearest neighbor Coriolis couplings for diatom-diatom inelastic collision

doi:10.1063/1.5010807

	An improved coupled-states approximation including the nearest neighbor Coriolis couplings for diatom-diatom inelastic collision
	Yang, Dongzheng 1; Hu, Xixi 1; Zhang, Dong H.2,3; Xie, Daiqian 1
刊名	JOURNAL OF CHEMICAL PHYSICS
	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).