Riemannian three dimensional molecular spaces |
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Authors: | Ramon Carbó-Dorca |
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Institution: | (1) Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281, 9000 Gent, Belgium;(2) Institut de Química Computacional, Universitat de Girona, Girona, 17071, Catalonia, Spain |
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Abstract: | A simple manipulation of the first order density function permits to define a curved 3D Riemannian coordinate set, which can
substitute the usual flat 3D Cartesian space, where atoms and molecules are supposed to exist. Several simple models are discussed.
Gaussian type orbitals generate a space division with positive and negative curvatures, the later one being near the centre
of the functions; contrarily Slater type orbitals provide a positive curvature everywhere. |
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Keywords: | Density function Riemann spaces Gaussian curvature GTO STO Atomic shell approximation LCAO MO |
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