{ "dc.contributor.author": "Fradera i Llinàs, Xavier" , "dc.contributor.author": "Duran i Portas, Miquel" , "dc.contributor.author": "Mestres i López, Jordi" , "dc.date.accessioned": "2011-02-11T12:26:20Z" , "dc.date.available": "2010-12-14T12:52:24Z" , "dc.date.available": "2011-02-11T12:26:20Z" , "dc.date.issued": "2000" , "dc.identifier.citation": "Fradera, X., Duran, M., i Mestres, J. (2000). The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions. Journal of Chemical Physics, 113 (7), 2530-2543. Recuperat 11 febrer 2011, a http://link.aip.org/link/doi/10.1063/1.1305920" , "dc.identifier.issn": "0021-9606 (versió paper)" , "dc.identifier.issn": "1089-7690 (versió electrònica)" , "dc.identifier.uri": "http://hdl.handle.net/10256/3242" , "dc.description.abstract": "The contributions of the correlated and uncorrelated components of the electron-pair density to atomic and molecular intracule I(r) and extracule E(R) densities and its Laplacian functions ∇2I(r) and ∇2E(R) are analyzed at the Hartree-Fock (HF) and configuration interaction (CI) levels of theory. The topologies of the uncorrelated components of these functions can be rationalized in terms of the corresponding one-electron densities. In contrast, by analyzing the correlated components of I(r) and E(R), namely, IC(r) and EC(R), the effect of electron Fermi and Coulomb correlation can be assessed at the HF and CI levels of theory. Moreover, the contribution of Coulomb correlation can be isolated by means of difference maps between IC(r) and EC(R) distributions calculated at the two levels of theory. As application examples, the He, Ne, and Ar atomic series, the C2-2, N2, O2+2 molecular series, and the C2H4 molecule have been investigated. For these atoms and molecules, it is found that Fermi correlation accounts for the main characteristics of IC(r) and EC(R), with Coulomb correlation increasing slightly the locality of these functions at the CI level of theory. Furthermore, IC(r), EC(R), and the associated Laplacian functions, reveal the short-ranged nature and high isotropy of Fermi and Coulomb correlation in atoms and molecules" , "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/10.1063/1.1305920" , "dc.relation.ispartof": "© Journal of Chemical Physics, 2000, vol. 113, núm. 7, p. 2530-2543" , "dc.relation.ispartofseries": "Articles publicats (D-Q)" , "dc.rights": "Tots els drets reservats" , "dc.subject": "Argó" , "dc.subject": "Compostos orgànics" , "dc.subject": "Fermi-Coulomb, Correlacions de" , "dc.subject": "Funcional de densitat, Teoria del" , "dc.subject": "Hartree-Fock, Teoria de" , "dc.subject": "Heli" , "dc.subject": "Laplace, Transformacions de" , "dc.subject": "Neó" , "dc.subject": "Compostos de nitrogen" , "dc.subject": "Argon" , "dc.subject": "Density functionals" , "dc.subject": "Fermi-Coulomb correlations" , "dc.subject": "Hartree-Fock theory" , "dc.subject": "Helium" , "dc.subject": "Laplace tranformations" , "dc.subject": "Neon" , "dc.subject": "Nitrogen compounds" , "dc.subject": "Organic compounds" , "dc.title": "The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions" , "dc.type": "info:eu-repo/semantics/article" , "dc.rights.accessRights": "info:eu-repo/semantics/openAccess" , "dc.identifier.doi": "http://dx.doi.org/10.1063/1.1305920" , "dc.identifier.idgrec": "002852" }