Article (Scientific journals)
The Hartree-Fock triplet instability: influence of conformation and substitution
Géron, Christine; Dive, Georges; Dehareng, Dominique
2006In Journal of Molecular Structure: Theochem, 760 (1-3), p. 75-85
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Keywords :
Hartree-Fock instabilities; butadiene; hexatriene; octatetraene; aminoethylene; analysis of variance
Abstract :
[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.
Disciplines :
Physics
Chemistry
Author, co-author :
Géron, Christine
Dive, Georges ;  Université de Liège - ULiège > Centre d'ingénierie des protéines
Dehareng, Dominique ;  Université de Liège - ULiège > Centre d'ingénierie des protéines
Language :
English
Title :
The Hartree-Fock triplet instability: influence of conformation and substitution
Publication date :
28 February 2006
Journal title :
Journal of Molecular Structure: Theochem
ISSN :
0166-1280
Publisher :
Elsevier Science Bv, Amsterdam, Netherlands
Volume :
760
Issue :
1-3
Pages :
75-85
Peer reviewed :
Peer Reviewed verified by ORBi
Available on ORBi :
since 30 January 2009

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