Rafat M, Devereux M, Popelier P L A
School of Chemistry, Sackville Site, University of Manchester, Manchester M60 1QD, UK.
J Mol Graph Model. 2005 Oct;24(2):111-20. doi: 10.1016/j.jmgm.2005.05.004. Epub 2005 Jun 20.
In this article, we describe and apply an algorithm that visualizes atoms and bonds in molecules and van der Waals complexes, based on the topology of the electron density. The theory of quantum chemical topology defines both atoms and bonds via a single consistent procedure, and enables the association of an atomic shape with an atomic property (charge, dipole moment, volume, ...). Special attention is paid to the bridging of gaps arising in interatomic surfaces, in the presence of ring critical points or high ellipticity. This algorithm, in conjunction with the graphical user interface of the computer program MORPHY enables robust and efficient rendering of complicated interatomic surfaces, as found in larger systems.
在本文中，我们描述并应用了一种算法，该算法基于电子密度的拓扑结构，对分子和范德华复合物中的原子及键进行可视化。量子化学拓扑理论通过一个统一的程序定义原子和键，并能将原子形状与原子性质（电荷、偶极矩、体积等）联系起来。特别关注在存在环临界点或高椭圆率的情况下，原子间表面出现的间隙的弥合。该算法与计算机程序MORPHY的图形用户界面相结合，能够对大型系统中复杂的原子间表面进行稳健且高效的渲染。
