Long-range coulombic interactions in the theory of polymers: a statement of the problem and a method for calculations by the Fourier transformation technique

Jean-Marie André, Joseph Fripiat, [No Value] DEMANET, Jean-Luc Bredas, Joseph Delhalle

    Résultats de recherche: Contribution à un journal/une revueArticle

    Résumé

    It is shown that most of the LCAO calculations on polymers are not numerically stabilized. This is due to the slow cancellation between nuclear attraction and electron repulsion contributions in matrix elements. An efficient procedure is described for correctly evaluating those terms by a Fourier transformation technique.
    langue originaleAnglais
    Pages (de - à)233-247
    Nombre de pages15
    journalInternational Journal of Quantum Chemistry
    Volume14
    Numéro de publicationS12
    Les DOIs
    Etat de la publicationPublié - 1978

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