A comparative study of isodensity surfaces using ab initio and ASA density functions.
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.
Gironés
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Institute of Computational Chemistry, University of Girona, Catalonia, Spain.
Amat
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Carbó-Dorca
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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
D020005:Propanols; D014867:Water; D000431:Ethanol; C006463:allyl alcohol; D001554:Benzene; D005998:Glycine; D000432:Methanol