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

Research output: Contribution to journalArticle

Abstract

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.
Original languageEnglish
Pages (from-to)689-697
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume61
Issue number4
DOIs
Publication statusPublished - 1997

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electroactive polymers
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Cite this

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title = "Comparative Study of DFT (LSD-CGA) and RHF Molecular Structures of Quinoid and Aromatic Model Systems for Head-to-Tail electroactive Polymers",
abstract = "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. {\circledC} 1997 John Wiley & Sons, Inc.",
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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. / Grand, A.; Jolibois, F.; Denis, Jean-Pierre; Delhalle, Joseph.

In: International Journal of Quantum Chemistry, Vol. 61, No. 4, 1997, p. 689-697.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Comparative Study of DFT (LSD-CGA) and RHF Molecular Structures of Quinoid and Aromatic Model Systems for Head-to-Tail electroactive Polymers

AU - Grand, A.

AU - Jolibois, F.

AU - Denis, Jean-Pierre

AU - Delhalle, Joseph

PY - 1997

Y1 - 1997

N2 - 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.

AB - 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.

U2 - 10.1002/(SICI)1097-461X(1997)61:4<689::AID-QUA11>3.0.CO;2-1

DO - 10.1002/(SICI)1097-461X(1997)61:4<689::AID-QUA11>3.0.CO;2-1

M3 - Article

VL - 61

SP - 689

EP - 697

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 4

ER -