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Théorie MNDO du diamagnétisme moléculaire
Department of Chemistry, University of Science, Alger.
1987 (French)In: Comptes rendus de l'Académie des sciences. Série 2, Mécanique, physique, chimie, sciences de l'univers, sciences de la terre, ISSN 0764-4450, Vol. 304, 881-884 p.Article in journal (Refereed) Published
Abstract [en]

Using gauge invariant atomic orbitals (GIAO) for LCAO expansion, the MNDO method has been adapted to studies in the field of molecular diamagnetism. The magnetic susceptibilities of a hydrocarbon series have been calculated exactly using the coupled Hartree-Fock perturbation technique (CHFP) developped by McWeeny. The numerical values obtained for mean susceptibilities and benzene diamagnetic anisotropy show that MNDO yields major improvements over CNDO or INDO

Place, publisher, year, edition, pages
Paris: Gauthier-Villars , 1987. Vol. 304, 881-884 p.
Keyword [en]
Theoretical study, MNDO method, Gauge invariance, Coupled Hartree Fock theory, Magnetic susceptibility, Magnetic anisotropy, Diamagnetism, Organic compounds, Hydrocarbon, Hydrogen Molecules, Carbon Molecules, Methane, Ethane, Acetylene, Ethylene, Benzene, Acetaldehyde
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-150646OAI: oai:DiVA.org:uu-150646DiVA: diva2:408141
Available from: 2011-04-04 Created: 2011-04-04 Last updated: 2011-04-09Bibliographically approved

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Salhi, Nessima

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