Universitat de Lleida
    • English
    • català
    • español
  • English 
    • English
    • català
    • español
  • Login
Repositori Obert UdL
View Item 
  •   Home
  • Recerca
  • Química
  • Articles publicats (Química)
  • View Item
  •   Home
  • Recerca
  • Química
  • Articles publicats (Química)
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

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

Thumbnail
View/Open
PhysRevE.72.026704.pdf (72.94Kb)
Issue date
2005
Author
Alemán, Carlos
Curcó Cantarell, David
Casanovas Salas, Jordi
Suggested 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.
Impact


Web of Science logo    citations in Web of Science

Scopus logo    citations in Scopus

Google Scholar logo  Google Scholar
Share
Export to Mendeley
Metadata
Show full item record
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)
European research projects
Collections
  • Articles publicats (Química) [313]

Contact Us | Send Feedback | Legal Notice
© 2023 BiD. Universitat de Lleida
Metadata subjected to 
 

 

Browse

All of the repositoryCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

Statistics

View Usage Statistics

D'interès

Política institucional d'accés obertDiposita les teves publicacionsDiposita dades de recercaSuport a la recerca

Contact Us | Send Feedback | Legal Notice
© 2023 BiD. Universitat de Lleida
Metadata subjected to