论文标题
范德华聚集体的球形和超谐波表示
Spherical and hyperspherical harmonics representation of van der Waals aggregates
论文作者
论文摘要
原子分子或分子二聚体相互作用的势能表面的表示应忠实地考虑系统的对称特性，同时保留紧凑的分析形式。为此，选择一组适当的坐标是必要的先决条件。在这里，我们说明了一个描述超透明坐标和在高脑谐波方面的分子间相互作用能量的扩展，这是一种构建适用于范德华聚集体分子动力学模拟的势能表面的一般方法。显示了典型的病例氨基分子氨基分子相互作用的示例。
The representation of the potential energy surfaces of atom molecule or molecular dimers interactions should account faithfully for the symmetry properties of the systems, preserving at the same time a compact analytical form. To this aim, the choice of a proper set of coordinates is a necessary precondition. Here we illustrate a description in terms of hyperspherical coordinates and the expansion of the intermolecular interaction energy in terms of hypersherical harmonics, as a general method for building potential energy surfaces suitable for molecular dynamics simulations of van der Waals aggregates. Examples for the prototypical case diatomic molecule diatomic molecule interactions are shown.
