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The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules
Fradera i Llinàs, Xavier; Duran i Portas, Miquel; Mestres i López, Jordi
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
Aproximació, Teoria de l'
Dinàmica molecular
Enllaços químics
Funcional de densitat, Teoria del
Hartree-Fock, Teoria de
Laplace, Transformacions de
Approximation theory
Chemical bonds
Density functionals
Hartree-Fock theory
Laplace tranformations
Molecular dynamics
Tots els drets reservats
American Institute of Physics

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