Molecular plots.

POV-Ray 2.2 Image (tes6.jpg)

The image represents a ball and stick molecular model of lithium iodide (LiI) together with two different representations of the electron density of the crystal. The solid polyhedral bodies are the ionic basins of Li+ (red) and I- (green). The structures resembling spheres with holes represent the surfaces of constant electron density equal to 0.003 e/bohr^3, clipped by the ionic basins. Each face of the polyhedra corresponds to a chemical bond, according to R.W.F. Bader's Atoms in Molecules (AIM) topological theory.

The ball and stick model has been created with environ. The electron density has been obtained from an ab initio Perturbed Ion (aiPI) quantum mechanical calculation. The ionic basins, and the DBASIN files describing the electron density values inside them, have been determined using critic. Tessel was used to determine the isodensity surfaces and to create a POV-Ray model of the surfaces and the basins. The image was rendered with POV-Ray 2.2.

Master document: tessel.html
Page dates: November 25, 1996 (creation), Sep 22, 2003 (last update). Admin.:
Copyright © 1996-2003 Víctor Luaña.