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  • Gayoso, J, et al. (author)
  • Théorie MNDO du diamagnétisme moléculaire
  • 1987
  • In: Comptes rendus de l'Académie des sciences. Série 2, Mécanique, physique, chimie, sciences de l'univers, sciences de la terre. - Paris : Gauthier-Villars. - 0764-4450. ; 304, s. 881-884
  • Journal article (peer-reviewed)abstract
    • 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
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Type of publication
journal article (1)
Type of content
peer-reviewed (1)
Author/Editor
Salhi, Nessima (1)
Gayoso, J (1)
University
Uppsala University (1)
Language
French (1)
Research subject (UKÄ/SCB)
Natural sciences (1)
Year
1987 (1)

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