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 |
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Rok vydání: | 1997 |
Předmět: | |
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 |
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