Comparative Study of DFT (LSD-CGA) and RHF Molecular Structures of Quinoid and Aromatic Model Systems for Head-to-Tail electroactive Polymers

A. Grand, F. Jolibois, Jean-Pierre Denis, Joseph Delhalle

Résultats de recherche: Contribution à un journal/une revueArticleRevue par des pairs

Résumé

A comparison of DFT-LSD-CGA (DZVP/A1 and DZVP2/A2) and restricted Hartree-Fock (RHF) (6–31G and 6–311G**) results on geometries, dipole moments, and electric polarizabilities of a series of molecules incorporating quinoid or phenyl groups in the skeleton is reported. DFT results, obtained with substantially less computational effort, compare favorably with RHF results. © 1997 John Wiley & Sons, Inc.
langue originaleAnglais
Pages (de - à)689-697
Nombre de pages9
journalInternational Journal of Quantum Chemistry
Volume61
Numéro de publication4
Les DOIs
Etat de la publicationPublié - 1997

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