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

The Journal of Chemical Physics
Dongzheng YangDaiqian Xie

Abstract

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-H2+ortho-H2 and para-H2+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.

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Citations

Oct 12, 2018·Journal of Computational Chemistry·Dongzheng YangDaiqian Xie
May 17, 2018·The Journal of Chemical Physics·Dongzheng YangDaiqian Xie
Feb 24, 2019·The Journal of Chemical Physics·Masato Morita, Timur V Tscherbul
Jul 4, 2019·The Journal of Physical Chemistry. a·Qian YaoHua Guo
Dec 31, 2020·The Journal of Physical Chemistry. a·Qiong LiuDaiqian Xie

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