Along with the increasing power of computer, the molecules which can be studied within quantum mechanics principle in the field of reaction dynamics become more complicated. The shortcoming of the discrete variable representation method, i.e., the full matrix and huge inter-computer communication in MPI calculations, becomes more significant. The spectral difference method is an excellent compromise. In this work, a spectral difference approach for angular coordinate, which leads to banded kinetic matrix similar to the spectral difference method for the radial degrees of freedom, is proposed. Using the Chebyshev real wave packet approach, we demonstrate that for all three degrees of freedom for a triatomic reactive scattering process, spectral difference is able to boost much computational efficiency. The numerical advantage of our proposed method was illustrated with the reactions of H + H₂, O + O₂, N + O₂.

随着计算机功能的增强，在反应动力学领域可以用量子力学原理研究的分子变得越来越复杂。离散变量表示方法的缺点，即MPI计算中的全矩阵和庞大的计算机间通信，变得更加明显。谱差法是一种很好的折衷方案。在这项工作中，提出了一种针对角坐标的谱差方法，该方法导致了带状动力学矩阵，类似于径向自由度的谱差方法。使用切比雪夫实波包的方法，我们证明了对于三原子反应性散射过​​程的所有三个自由度，谱差能够提高很多计算效率。H + H ₂，O + O ₂，N + O ₂的反应说明了我们提出的方法的数值优势。