Torsional potential of pi-conjugated molecules using the localized Hartree-Fock Kohn-Sham exchange potential (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Torsional potential of pi-conjugated molecules using the localized Hartree-Fock Kohn-Sham exchange potential (Articolo in rivista) (literal)

Anno

• 2006-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1016/j.cplett.2005.11.008 (literal)

Alternative label

• E. Fabiano ; F. Della Sala (2006)
  Torsional potential of pi-conjugated molecules using the localized Hartree-Fock Kohn-Sham exchange potential
  in Chemical physics letters (Print)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• E. Fabiano ; F. Della Sala (literal)

Pagina inizio

• 496 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

• http://dx.doi.org/10.1016/j.cplett.2005.11.008 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 418 (literal)

Rivista

• Chemical physics letters (Rivista)

Note

• ISI Web of Science (WOS) (literal)
• Scopus (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• National Nanotechnology Laboratory of CNR-INFM, Dip. Ingegneria dell'Innovazione, Università degli Studi di Lecce (Distretto Tecnologico), Via Arnesano, 73100 Lecce, Italy (literal)

Titolo

• Torsional potential of pi-conjugated molecules using the localized Hartree-Fock Kohn-Sham exchange potential (literal)

Abstract

• We have assessed the reliability of the localized Hartree-Fock (LHF) Kohn-Sham exchange potential for the description of the torsional potential of ?-conjugated molecules. The LHF method is compared with other exchange-only energy functionals, as well as experiments and ab initio reference calculations for butadiene, biphenyl and bithiophene. Results indicate that the LHF method provides a good and system-independent description of the torsional potential of ?-conjugated molecules and it is the only functional that can be improved by the addition of a correlation term. Using the Lee-Yang-Parr correlation functional very good agreement with reference data is found. (literal)

Autore CNR

• FABIO DELLA SALA (Persona)
• EDUARDO FABIANO (Unità di personale interno)

Insieme di parole chiave

• Keywords of "Torsional potential of pi-conjugated molecules using the localized Hartree-Fock Kohn-Sham exchange potential" (Insieme di parole chiave)

Incoming links:

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Chemical physics letters (Rivista)

Autore CNR di

• FABIO DELLA SALA (Persona)
• EDUARDO FABIANO (Unità di personale interno)

Insieme di parole chiave di

• Keywords of "Torsional potential of pi-conjugated molecules using the localized Hartree-Fock Kohn-Sham exchange potential" (Insieme di parole chiave)