Volume-rendering representations of ab initio electron densities.
Many molecular properties are three-dimensional scalar fields, making the representation of their values throughout the molecular volume a four-dimensional problem. Volume rendering offers a means of graphically displaying the value of a property throughout a volume. In this paper we present the result of an interface of the ab initio electronic structure program. GAUSSIAN 85, and the interactive volume-rendering program, VOXEL-VIEW PLUS, and its initial application: the representation of electron densities for acetylene and difluoroacetylene, and transition structures for the corresponding vinylidene isomerizations.
Acetylene↗