State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 116023 Dalian, People's Republic of China.
J Chem Phys. 2010 Feb 28;132(8):084112. doi: 10.1063/1.3328109.
The S-matrix for a scattering system provides the most detailed information about the dynamics. In this work, we discuss the calculation of S-matrix elements for the A+BC-->AB+C, AC+B type reaction. Two methods for extracting S-matrix elements from a single wave packet in reactant Jacobi coordinates are reviewed and compared. Both methods are capable of extracting the state-to-state attributes for both product channels from a single wave packet propagation. It is shown through the examples of H+HD, Cl+H(2), and H+HCl reactions that such reactant coordinate based methods are easy to implement, numerically efficient, and accurate. Additional efficiency can be gained by the use of a L-shaped grid with two-dimensional fast Fourier transform.
散射系统的 S 矩阵提供了关于动力学的最详细信息。在这项工作中，我们讨论了 A+BC->AB+C、AC+B 型反应的 S 矩阵元的计算。回顾并比较了两种从反应物 Jacobi 坐标中的单个波包提取 S 矩阵元的方法。这两种方法都能够从单个波包传播中提取两个产物通道的态态属性。通过 H+HD、Cl+H(2)和 H+HCl 反应的例子表明，基于反应物坐标的方法易于实现、数值高效且准确。通过使用具有二维快速傅里叶变换的 L 形网格可以获得额外的效率。
