Comparative study of DFT (LSD?CGA) and RHF molecular structures of quinoid and aromatic model systems for head-to-tail electroactive polymers

Autor:	J. P. Denis, A. Grand, F. Jolibois, Joseph Delhalle
Rok vydání:	1997
Předmět:	Chemistry Computational chemistry Electroactive polymers Head (vessel) Physical and Theoretical Chemistry Condensed Matter Physics Atomic and Molecular Physics and Optics
Zdroj:	International Journal of Quantum Chemistry. 61:689-697
ISSN:	1097-461X 0020-7608
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b271ab2c8cd596d78294ef5ebb4f364a https://doi.org/10.1002/(sici)1097-461x(1997)61:4<689::aid-qua11>3.0.co Zobrazit plný text záznamu Plný text