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See detailDes outils pour favoriser uen continuité des apprentissages en mathématiques et en sciences lors de la liaison primaire-secondaire
Daro, Sabine; Géron, Christine; Graftiau, Marie-Christine et al

Report (2009)

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See detailRéalisation et supervision d'expériences pilotes visant à renforcer l'articulation entre l'enseignement fondamental et l'enseignement secondaire dans le cadre du contrat pour l'Ecole
Daro, Sabine; Geron, Christine; Graftiau, Marie-Christine et al

E-print/Working paper (2007)

rapport de recherche

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See detailThe Hartree-Fock triplet instability: influence of conformation and substitution
Géron, Christine; Dive, Georges ULg; Dehareng, Dominique ULg

in Journal of Molecular Structure-theochem (2006), 760(1-3), 75-85

The triplet Hartree-Fock (HF) instability is investigated through the examples of substituted ethylenes and the small linear conjugated systems butadiene, hexatriene, octatetraene. A statistical analysis ... [more ▼]

The triplet Hartree-Fock (HF) instability is investigated through the examples of substituted ethylenes and the small linear conjugated systems butadiene, hexatriene, octatetraene. A statistical analysis is performed for several conformations of the latters. The second eigenvalue of the instability matrix appears to be able to discriminate the groups of unsaturated compounds. The HF instability is largely influenced by conjugation and mesomeric effects and thus by the geometry. The number of pi electrons is also an important factor. The electronic correlation related to the HF instability is not quantified by the energy difference between the post-HF and HF levels. (c) 2005 Elsevier B.V. All rights reserved. [less ▲]

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See detailHartree-Fock instabilities: Relation between an artifact and some properties.
Dehareng, Dominique ULg; Dive, Georges ULg; Geron, Christine

in Recent Research Development in Chemical Physics (2002), 3

The Hartree-Fock instability problem is reviewed and some of the instabilities are put in relation with particular properties of the system.

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