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首页> 外文期刊>The Journal of Chemical Physics >An improved coupled-states approximation including the nearest neighbor Coriolis couplings for diatom-diatom inelastic collision
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An improved coupled-states approximation including the nearest neighbor Coriolis couplings for diatom-diatom inelastic collision

机译：一种改进的耦合状态近似，包括用于硅藻硅藻非弹性碰撞的最近邻邻的科里奥利耦合

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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.
机译：通过使用严格的紧密耦合方法求解硅藻 - 硅藻无弹性碰撞系统的时间无关的紧密耦合方程是数值困难的，因为其昂贵的矩阵操纵。耦合状态近似通过忽略完全忽略重要的科里奥利联轴器来使离心矩阵脱落。在这项工作中，提出了一种基于耦合状态近似的新的近似方法，并应用于与时间无关的量子动态计算。这种方法仅考虑与最近的邻居最重要的Coriolis耦合，并忽略具有更远的K通道的较弱的科里奥利联轴器。因此，它降低了计算成本而无需大量的准确性。进行了对副H-2 + Ortho-H-2和副H-2 + HD无弹性碰撞的数值测试，结果表明，改进方法显着降低了耦合中的科里奥利联轴器的误差 - 近似值。该策略应该在其他系统的量子动态中有用。通过AIP发布发布。

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  • 来源
    《The Journal of Chemical Physics》 |2018年第8期|共7页
  • 作者

    Yang Dongzheng; Hu Xixi; Zhang Dong H.; Xie Daiqian;

  • 作者单位

    Nanjing Univ Sch Chem &

    Chem Engn Inst Theoret &

    Computat Chem Key Lab Mesoscop Chem Nanjing 210023 Jiangsu Peoples R China;

    Nanjing Univ Sch Chem &

    Chem Engn Inst Theoret &

    Computat Chem Key Lab Mesoscop Chem Nanjing 210023 Jiangsu Peoples R China;

    Chinese Acad Sci Dalian Inst Chem Phys State Key Lab Mol React Dynam Dalian 116023 Peoples R China;

    Nanjing Univ Sch Chem &

    Chem Engn Inst Theoret &

    Computat Chem Key Lab Mesoscop Chem Nanjing 210023 Jiangsu Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 物理化学（理论化学）、化学物理学;
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