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Title: Reliability of the density functional approximation to describe the charge transfer of electrostatic complexes involved in the modeling of organic conducting polymers
Author: Alemán, Carlos
Curcó Cantarell, David
Casanovas Salas, Jordi
Keywords: Estructura electrònica
Teoria molecular
Electronic structure
Molecular theory
Issue Date: 2005
Publisher: The American Physical Society
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.
Note: Reproducció del document publicat a:
It is part of: Physical Review E, 2005, vol. 72, núm. 2, p. 026704-1-026704-6
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ISSN: 1036-651X
Appears in Collections:Articles publicats en revistes (Enginyeria Química i Química Analítica)

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