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

Alemán, Carlos; Curcó Cantarell, David; Casanovas Salas, Jordi

doi:https://doi.org/10.1103/PhysRevE.72.026704

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Issue date

2005

Author

Alemán, Carlos

Curcó Cantarell, David

Casanovas Salas, Jordi

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+ , 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.

URI

http://hdl.handle.net/10459.1/30298

DOI

https://doi.org/10.1103/PhysRevE.72.026704

Is part of

Physical Review E, 2005, vol. 72, núm. 2, p. 026704(6)

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Articles publicats (Química) [205]