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Reactive scattering within a time-dependent discrete variable representation

机译:时间依赖性离散变量表示中的反应性散射

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We have formulated a theory in which the quantum corrections to classical mechanics are easy to introduce. The method is based upon a time-dependent discrete variable representation (DVR) of the wavefunction with grid points defined by the Hermite part of a basis set, the so-called Gauss-Hermite basis set. The formulation introduces a set of grid points which follow the classical trajectory in space. With enough trajectories (DVR points), the method approaches the exact quantum formulation. With just a single grid point in a given degree of freedom, we have a classical mechanical description. (C) 2001 John Wiley & Sons, Inc. [References: 31]
机译:我们制定了一种理论,其中容易引入对经典力学的量子校正。该方法基于波函数的随时间变化的离散变量表示(DVR),其网格点由基础集的Hermite部分(即所谓的Gauss-Hermite基础集)定义。该公式引入了一组网格点,这些网格点遵循空间中的经典轨迹。在具有足够的轨迹(DVR点)的情况下,该方法接近精确的量子公式。在给定的自由度下,只有一个网格点,我们就得到了经典的机械描述。 (C)2001 John Wiley&Sons,Inc. [参考:31]

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