title: A comparative study of isodensity surfaces using ab initio and ASA density functions.
abstract: In this article, we report a visual comparison between several of the available methods for constructing electronic density functions. The density forms studied include ab initio, atomic shell approximation, and promolecular densities. A graphical comparison is made for six different molecules at different levels of density function values. The differences between the various density functions are analysed by considering a molecular quantum self-similarity measure and the required computational time for all molecules at all computation levels is considered.
authors.affiliation: Institute of Computational Chemistry, University of Girona, Catalonia, Spain.
authors.forename: X
authors.initials: X
authors.lastname: Gironés
authors.forename: L
authors.initials: L
authors.lastname: Amat
authors.forename: R
authors.initials: R
authors.lastname: Carbó-Dorca
mesh_terms: D000465:Algorithms; D001554:Benzene / Q000737:chemistry; D003196:Computer Graphics; D004583:Electrons; D000431:Ethanol / Q000737:chemistry; D005998:Glycine / Q000737:chemistry; D000432:Methanol / Q000737:chemistry; D020005:Propanols / Q000737:chemistry; D011789:Quantum Theory; D014867:Water / Q000737:chemistry
chemical_list: D020005:Propanols; D014867:Water; D000431:Ethanol; C006463:allyl alcohol; D001554:Benzene; D005998:Glycine; D000432:Methanol