To access the full text documents, please follow this link:

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
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.
Polímers conductors
open access
(c) American Physical Society, 2005
American Physical Society

Full text files in this document

Files Size Format View
PhysRevE.72.026704.pdf 74.69 KB application/pdf View/Open

Full text files in this document

Files Size Format View

Show full item record

Related documents

Other documents of the same author