Ítem
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Fradera i Llinàs, Xavier
Duran i Portas, Miquel Mestres i López, Jordi |
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| 15 febrer 2020 | |
| 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 | |
| http://hdl.handle.net/2072/372710 | |
| eng | |
| American Institute of Physics | |
| Tots els drets reservats | |
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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 Electrons -- Distribució Electron distribution |
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| The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules | |
| info:eu-repo/semantics/article | |
| Recercat |
