APPLICATION OF AN EFFICIENT ASYMPTOTIC ANALYSIS METHOD TO MOLECULE-SURFACE SCATTERINGE
APPLICATION OF AN EFFICIENT ASYMPTOTIC ANALYSIS METHOD TO MOLECULE-SURFACE SCATTERINGE
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DOI：
10.1063/1.469831
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发表时间：
1995-07-15
影响因子：
4.4
通讯作者：
KROES, GJ
中科院分区：
文献类型：
--
作者：
MOWREY, RC;KROES, GJ
Balint-Kurti等人提出的一种改进的渐近分析方法。作者声明：[J.Chem.秒。法拉第·特伦斯。86,1741(1990)，采用紧耦合波包(CCWP)方法。S矩阵元由波包振幅在渐近区域的分割面上的时间依赖性来计算。该分析技术可以以自然的方式与使用光学势来吸收分割面之外的散射波函数以及将初始波函数引入分离的一维网格上从而允许使用较小网格的技术相结合。在一个H-2从LiF(001)中分散的模型问题中，证明了该方法与切比雪夫传播技术和短迭代Lanczos传播技术的结合使用。计算的S矩阵元与用时间无关紧耦合方法得到的结果符合得很好。(C)1995年美国物理研究所。
An improved method for performing asymptotic analysis developed by Balint-Kurti et al. [J. Chem. Sec. Faraday Trans. 86, 1741 (1990)] was used with the close-coupling wave packet (CCWP) method. S-matrix elements are computed from the time dependence of the wave packet amplitude at a dividing surface in the asymptotic region. The analysis technique can be combined in a natural way with the use of an optical potential to absorb the scattered wave function beyond the dividing surface and with a technique in which the initial wave function is brought in on a separate, one-dimensional grid, thereby allowing the use of a smaller grid. The use of the method in conjunction with the Chebyshev and short-iterative Lanczos propagation techniques is demonstrated for a model problem in which H-2 is scattered from LiF(001). Computed S-matrix elements an in good agreement with those obtained using a time-independent close-coupling method. (C) 1995 American Institute of Physics.