Density functional energy decomposition into one- and two-atom contributions

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dc.contributor.author Vyboishchikov, Sergei F.
dc.contributor.author Salvador Sedano, Pedro
dc.contributor.author Duran i Portas, Miquel
dc.date.issued 2005
dc.identifier.citation Vyboishchikov, S.F., Salvador, P., i Duran, M. (2005). Density functional energy decomposition into one- and two-atom contributions. Journal of Chemical Physics, 122, 24, 244110. Recuperat 29 març 2011, a http://link.aip.org/link/doi/10.1063/1.1935511
dc.identifier.issn 1089-7690 (versió paper)
dc.identifier.issn 0021-9606 (versió electrònica)
dc.identifier.uri http://hdl.handle.net/10256/3319
dc.description.abstract The present work provides a generalization of Mayer's energy decomposition for the density-functional theory (DFT) case. It is shown that one- and two-atom Hartree-Fock energy components in Mayer's approach can be represented as an action of a one-atom potential VA on a one-atom density ρ A or ρ B. To treat the exchange-correlation term in the DFT energy expression in a similar way, the exchange-correlation energy density per electron is expanded into a linear combination of basis functions. Calculations carried out for a number of density functionals demonstrate that the DFT and Hartree-Fock two-atom energies agree to a reasonable extent with each other. The two-atom energies for strong covalent bonds are within the range of typical bond dissociation energies and are therefore a convenient computational tool for assessment of individual bond strength in polyatomic molecules. For nonspecific nonbonding interactions, the two-atom energies are low. They can be either repulsive or slightly attractive, but the DFT results more frequently yield small attractive values compared to the Hartree-Fock case. The hydrogen bond in the water dimer is calculated to be between the strong covalent and nonbonding interactions on the energy scale
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/10.1063/1.1935511
dc.relation.ispartof © Journal of Chemical Physics, 2005, vol. 122, núm. 24, p. 1-13
dc.relation.ispartofseries Articles publicats (D-Q)
dc.rights Tots els drets reservats
dc.subject Compostos organometàl·lics
dc.subject Descomposició, Mètode de
dc.subject Enllaços d'hidrogen
dc.subject Enllaços químics
dc.subject Funcional de densitat, Teoria del
dc.subject Chemical bonds
dc.subject Density functionals
dc.subject Decomposition method
dc.subject Hydrogen bonding
dc.subject Organometallic compounds
dc.title Density functional energy decomposition into one- and two-atom contributions
dc.type info:eu-repo/semantics/article
dc.identifier.doi http://dx.doi.org/10.1063/1.1935511


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