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dc.contributor.authorAlemán, Carlos
dc.contributor.authorCurcó Cantarell, David
dc.contributor.authorCasanovas Salas, Jordi
dc.date.accessioned2011-01-18T11:59:55Z
dc.date.available2011-01-18T11:59:55Z
dc.date.issued2005
dc.identifier.issn1539-3755
dc.identifier.urihttp://hdl.handle.net/10459.1/30298
dc.description.abstractBoth 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+ , Ca2+, and Mg2+͒ have been estimated using four commonly used density functional theory ͑DFT͒ 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 ̄ complexes. Regarding M n+ ̄ ␲ 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.ca_ES
dc.language.isoengca_ES
dc.publisherAmerican Physical Societyca_ES
dc.relation.isformatofReproducció del document publicat a: https://doi.org/10.1103/PhysRevE.72.026704ca_ES
dc.relation.ispartofPhysical Review E, 2005, vol. 72, núm. 2, p. 026704(6)ca_ES
dc.rights(c) American Physical Society, 2005ca_ES
dc.subject.otherPolímersca_ES
dc.subject.otherPolímers conductorsca_ES
dc.titleReliability of the density functional approximation to describe the charge transfer and electrostatic complexes involved in the modeling of organic conducting polymersca_ES
dc.typearticleca_ES
dc.identifier.idgrec006666
dc.type.versionpublishedVersionca_ES
dc.rights.accessRightsopen access
dc.identifier.doihttps://doi.org/10.1103/PhysRevE.72.026704


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