3D Images of Molecular Properties by Triangulation of Contour Lines

Abstract

Computer programs have been developed to display molecular properties on a raster scan device, both as 2D colour-filled contour maps and as 3D solid models. Starting from 2D contour values calculated in parallel molecular grids, a triangulation algorithm, based on the connection of contours lying in successive planes, is applied for generating 3D solid models displayed with Gouraud shading. These methods of presentation have proved to be very useful for demonstrating the main features of chemical bonding and molecular reactivity.