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.
Covick
L A
LA
Department of Chemistry, University of Iowa, Iowa City.
Sando
K M
KM
D000114:Acetylene / Q000737:chemistry; D003196:Computer Graphics; D004563:Electrochemistry; D005030:Ethylenes / Q000737:chemistry; D007536:Isomerism; D012984:Software; D013816:Thermodynamics
D005030:Ethylenes; D000114:Acetylene