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dc.contributor.authorHansen, Flemming Y.eng
dc.contributor.authorAlldredge, G. P.eng
dc.contributor.authorBruch, L. W.eng
dc.contributor.authorTaub, Haskelleng
dc.date.issued1985eng
dc.descriptiondoi:10.1063/1.449776eng
dc.description.abstractIt 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.eng
dc.description.sponsorshipThis work was partially supported by the Danish Natural Science Foundation, the Otto Mensteds Fond, and National Science Foundation Grants No. DMR-8214518 and No. DMR-8304366.eng
dc.identifier.citationJ. Chem. Phys. 83, 348 (1985)eng
dc.identifier.issn0021-9606eng
dc.identifier.urihttp://hdl.handle.net/10355/8829eng
dc.languageEnglisheng
dc.publisherAmerican Institute of Physicseng
dc.relation.ispartofcollectionUniversity of Missouri--Columbia. College of Arts and Sciences. Department of Physics and Astronomy. Physics and Astronomy publicationseng
dc.subjectethaneeng
dc.subjectquadruple momentseng
dc.subjectintermolecular momentseng
dc.subject.lcshElectrical charge and distributioneng
dc.titleOn the representation of the electric charge distribution in ethane for calculations of the molecular quadrupole moment and intermolecular electrostatic energyeng
dc.typeArticleeng


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