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

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2005Suggested citation
Alemán, Carlos;
Curcó Cantarell, David;
Casanovas Salas, Jordi;
.
(2005)
.
Reliability of the density functional approximation to describe the charge transfer and electrostatic complexes involved in the modeling of organic conducting polymers.
Physical Review E, 2005, vol. 72, núm. 2, p. 026704(6).
https://doi.org/10.1103/PhysRevE.72.026704.
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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.