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Comparative study of DFT (LSD—CGA) and RHF molecular structures of quinoid and aromatic model systems for head‐to‐tail electroactive polymers
Author(s) -
Grand A.,
Jolibois F.,
Denis J. P.,
Delhalle J.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)61:4<689::aid-qua11>3.0.co;2-1
Subject(s) - dipole , computational chemistry , chemistry , molecule , density functional theory , organic chemistry
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.