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

MOspace/Manakin Repository

Breadcrumbs Navigation

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

Please use this identifier to cite or link to this item: http://hdl.handle.net/10355/8829

[+] show full item record


Title: On the representation of the electric charge distribution in ethane for calculations of the molecular quadrupole moment and intermolecular electrostatic energy
Author: Hansen, Flemming Y.; Alldredge, G. P.; Bruch, L. W.; Taub, Haskell
Keywords: ethane
quadruple moments
intermolecular moments
Date: 1985-03-19
Publisher: American Institute of Physics
Citation: J. Chem. Phys. 83, 348 (1985)
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.
URI: http://hdl.handle.net/10355/8829
ISSN: 0021-9606

This item appears in the following Collection(s)

[+] show full item record