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

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.