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Título:
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The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules
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Autor/a:
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Fradera i Llinàs, Xavier; Duran i Portas, Miquel; Mestres i López, Jordi
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Abstract:
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A topological analysis of intracule and extracule densities and their Laplacians computed within the Hartree-Fock approximation is presented. The analysis of the density distributions reveals that among all possible electron-electron interactions in atoms and between atoms in molecules only very few are located rigorously as local maxima. In contrast, they are clearly identified as local minima in the topology of Laplacian maps. The conceptually different interpretation of intracule and extracule maps is also discussed in detail. An application example to the C2H2, C2H4, and C2H6 series of molecules is presented |
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Fecha de creación:
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15-02-2011 |
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Materia(s):
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-Aproximació, Teoria de l'
-Àtoms
-Dinàmica molecular
-Electrons
-Enllaços químics
-Funcional de densitat, Teoria del
-Hartree-Fock, Teoria de
-Hidrocarburs
-Laplace, Transformacions de
-Molècules
-Approximation theory
-Atoms
-Chemical bonds
-Density functionals
-Hartree-Fock theory
-Hydrocarbons
-Laplace tranformations
-Molecular dynamics
-Molecules |
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Derechos:
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Tots els drets reservats |
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Tipo de documento:
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Artículo |
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Editor:
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American Institute of Physics
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Compartir:
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