The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules

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dc.contributor.author Fradera i Llinàs, Xavier
dc.contributor.author Duran i Portas, Miquel
dc.contributor.author Mestres i López, Jordi
dc.date.issued 1997
dc.identifier.citation Fradera, X., Duran, M., i Mestres, J. (1997). The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules. Journal of Chemical Physics, 107 (9), 3576-3583. Recuperat 11 febrer 2011,a http://link.aip.org/link/doi/10.1063/1.474697
dc.identifier.issn 0021-9606 (versió paper)
dc.identifier.issn 1089-7690 (versió electrònica)
dc.identifier.uri http://hdl.handle.net/10256/3244
dc.description.abstract 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
dc.format.mimetype application/pdf
dc.language.iso eng
dc.publisher American Institute of Physics
dc.relation.isformatof Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.474697
dc.relation.ispartof © Journal of Chemical Physics, 1997, vol. 107, núm. 9, p. 3576-3583
dc.relation.ispartofseries Articles publicats (D-Q)
dc.rights Tots els drets reservats
dc.subject Aproximació, Teoria de l'
dc.subject Àtoms
dc.subject Dinàmica molecular
dc.subject Electrons
dc.subject Enllaços químics
dc.subject Funcional de densitat, Teoria del
dc.subject Hartree-Fock, Teoria de
dc.subject Hidrocarburs
dc.subject Laplace, Transformacions de
dc.subject Molècules
dc.subject Approximation theory
dc.subject Atoms
dc.subject Chemical bonds
dc.subject Density functionals
dc.subject Hartree-Fock theory
dc.subject Hydrocarbons
dc.subject Laplace tranformations
dc.subject Molecular dynamics
dc.subject Molecules
dc.title The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules
dc.type info:eu-repo/semantics/article
dc.identifier.doi http://dx.doi.org/10.1063/1.474697


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