Reference : The Hartree-Fock triplet instability: influence of conformation and substitution
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Physical, chemical, mathematical & earth Sciences : Chemistry
http://hdl.handle.net/2268/5219
The Hartree-Fock triplet instability: influence of conformation and substitution
English
Géron, Christine mailto [ > > ]
Dive, Georges mailto [Université de Liège - ULg > > Centre d'ingénierie des protéines >]
Dehareng, Dominique mailto [Université de Liège - ULg > > Centre d'ingénierie des protéines >]
28-Feb-2006
Journal of Molecular Structure-theochem
Elsevier Science Bv
760
1-3
75-85
Yes (verified by ORBi)
International
0166-1280
Amsterdam
[en] Hartree-Fock instabilities ; butadiene ; hexatriene ; octatetraene ; aminoethylene ; analysis of variance
[en] 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.
Researchers ; Professionals
http://hdl.handle.net/2268/5219

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