dc.contributor.author |
Alemán, Carlos |
dc.contributor.author |
Curcó Cantarell, David |
dc.contributor.author |
Casanovas Salas, Jordi |
dc.date |
2011-01-18T11:59:55Z |
dc.date |
2011-01-18T11:59:55Z |
dc.date |
2005 |
dc.identifier |
1539-3755 |
dc.identifier |
http://hdl.handle.net/10459.1/30298 |
dc.identifier |
https://doi.org/10.1103/PhysRevE.72.026704 |
dc.identifier.uri |
http://hdl.handle.net/10459.1/30298 |
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+ , 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. |
dc.language |
eng |
dc.publisher |
American Physical Society |
dc.relation |
Reproducció del document publicat a: https://doi.org/10.1103/PhysRevE.72.026704 |
dc.relation |
Physical Review E, 2005, vol. 72, núm. 2, p. 026704(6) |
dc.rights |
(c) American Physical Society, 2005 |
dc.rights |
info:eu-repo/semantics/openAccess |
dc.subject |
Polímers |
dc.subject |
Polímers conductors |
dc.title |
Reliability of the density functional approximation to describe the charge transfer and electrostatic complexes involved in the modeling of organic conducting polymers |
dc.type |
article |
dc.type |
publishedVersion |