On the representation of the electric charge distribution in ethane for calculations of the molecular quadrupole moment and intermolecular electrostatic energy

Flemming Yssing Hansen, G. P. Alldredge, L. W. Bruch, H. Taub

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    Abstract

    It is shown that a simple atom-site monopole model is inferior to one which includes higher-order local multipoles to represent the intramolecular charge distribution of ethane. Unlike the latter model, the local monopole representation predicts the wrong sign for the molecular quadrupole moment and gives a repulsive rather than an attractive electrostatic interaction at typical intermolecular distances. In the local multipole model, the atom-site dipoles give the largest contribution to both the molecular quadrupole moment and the intermolecular interaction. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
    Original languageEnglish
    JournalJournal of Chemical Physics
    Volume83
    Issue number1
    Pages (from-to)348-352
    ISSN0021-9606
    DOIs
    Publication statusPublished - 1985

    Bibliographical note

    Copyright (1985) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

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