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Reliability of the density functional approximation to describe the charge transfer of electrostatic complexes involved in the modeling of organic conducting polymers

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dc.creator Alemán, Carlos
dc.creator Curcó Cantarell, David
dc.creator Casanovas Salas, Jordi
dc.date 2011-07-07T12:50:17Z
dc.date 2011-07-07T12:50:17Z
dc.date 2005
dc.date.accessioned 2024-12-16T10:27:17Z
dc.date.available 2024-12-16T10:27:17Z
dc.identifier 1036-651X
dc.identifier http://hdl.handle.net/2445/18683
dc.identifier 539773
dc.identifier.uri http://fima-docencia.ub.edu:8080/xmlui/handle/123456789/22191
dc.description Both the intermolecular interaction energies and the geometries for M ⋯ thiophene, M ⋯ pyrrole, M n + ⋯ thiophene, and M n + ⋯ pyrrole (with M = Li , Na, K, Ca, and Mg; and M n + = Li + , Na + , K + , Ca 2 + , and Mg 2 + ) have been estimated using four commonly used density functional theory (DFT) methods: B3LYP, B3PW91, PBE, and MPW1PW91. Results have been compared to those provided by HF, MP2, and MP4 conventional ab initio methods. The PBE and MPW1PW91 are the only DFT methods able to provide a reasonable description of the M ⋯ π complexes. Regarding M n + ⋯ π complexes, the four DFT methods have been proven to be adequate in the prediction of these electrostatically stabilized systems, even though they tend to overestimate the interaction energies.
dc.format 6 p.
dc.format application/pdf
dc.language eng
dc.publisher The American Physical Society
dc.relation Reproducció del document publicat a: http://dx.doi.org/10.1103/PhysRevE.72.026704
dc.relation Physical Review E, 2005, vol. 72, núm. 2, p. 026704-1-026704-6
dc.relation http://dx.doi.org/10.1103/PhysRevE.72.026704
dc.rights (c) The American Physical Society, 2005
dc.rights info:eu-repo/semantics/openAccess
dc.source Articles publicats en revistes (Enginyeria Química i Química Analítica)
dc.subject Estructura electrònica
dc.subject Teoria molecular
dc.subject Àtoms
dc.subject Electronic structure
dc.subject Molecular theory
dc.subject Atoms
dc.title Reliability of the density functional approximation to describe the charge transfer of electrostatic complexes involved in the modeling of organic conducting polymers
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/publishedVersion


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