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http://hdl.handle.net/2445/18683
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DC Field | Value | Language |
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dc.contributor.author | Alemán, Carlos | cat |
dc.contributor.author | Curcó Cantarell, David | cat |
dc.contributor.author | Casanovas Salas, Jordi | cat |
dc.date.accessioned | 2011-07-07T12:50:17Z | - |
dc.date.available | 2011-07-07T12:50:17Z | - |
dc.date.issued | 2005 | - |
dc.identifier.issn | 1036-651X | - |
dc.identifier.uri | http://hdl.handle.net/2445/18683 | - |
dc.description.abstract | 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.extent | 6 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | eng |
dc.publisher | The American Physical Society | eng |
dc.relation.isformatof | Reproducció del document publicat a: http://dx.doi.org/10.1103/PhysRevE.72.026704 | cat |
dc.relation.ispartof | Physical Review E, 2005, vol. 72, núm. 2, p. 026704-1-026704-6 | - |
dc.relation.uri | http://dx.doi.org/10.1103/PhysRevE.72.026704 | - |
dc.rights | (c) The American Physical Society, 2005 | - |
dc.source | Articles publicats en revistes (Enginyeria Química i Química Analítica) | - |
dc.subject.classification | Estructura electrònica | cat |
dc.subject.classification | Teoria molecular | cat |
dc.subject.classification | Àtoms | cat |
dc.subject.other | Electronic structure | eng |
dc.subject.other | Molecular theory | eng |
dc.subject.other | Atoms | eng |
dc.title | Reliability of the density functional approximation to describe the charge transfer of electrostatic complexes involved in the modeling of organic conducting polymers | eng |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 539773 | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Enginyeria Química i Química Analítica) |
Files in This Item:
File | Description | Size | Format | |
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539773.pdf | 72.94 kB | Adobe PDF | View/Open |
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