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dc.contributorVirginia Tech
dc.contributor.authorPark, K.
dc.contributor.authorPederson, M. R.
dc.contributor.authorLiu, A. Y.
dc.date.accessioned2014-05-07T15:36:51Z
dc.date.available2014-05-07T15:36:51Z
dc.date.issued2006-05
dc.identifier.citationPark, K.; Pederson, M. R.; Liu, A. Y.,Comparison of vibrational and electronic contributions to van der Waals interactions," Phys. Rev. B 73, 205116 DOI: http://dx.doi.org/10.1103/PhysRevB.73.205116
dc.identifier.issn1098-0121
dc.identifier.urihttp://hdl.handle.net/10919/47816
dc.description.abstractThe van der Waals interaction can be caused by either ionic vibrations or instantaneous electronic motion relative to the atomic center. In this study, the vibrational contribution to the van der Waals interaction is formulated by considering the interaction between induced dipoles caused by the infrared-active normal modes of a neutral molecule. Using the derived formula, the contribution is quantified, within the density-functional theory formalism, using a screened, i.e., self-consistent, vibrational polarizability. Applications for several neutral nonpolar dimers are presented. It is found that the vibrational contributions for the dimers are substantially smaller than their electronic contributions. The ratio of the vibrational to electronic contributions depends strongly on the ratio of the screened vibrational to electronic polarizabilities and on the ratio of the frequency of the strongest infrared-active mode to an ionization energy.
dc.description.sponsorshipNSF Grant No. DMR-0210717
dc.description.sponsorshipONR Grant No. N00014-02-1-1046
dc.language.isoen_US
dc.publisherAmerican Physical Society
dc.subjectdensity-functional theory
dc.subjectatomic dipole polarizabilities
dc.subjectdispersion
dc.subjectenergy coefficients
dc.subjectconsistent-field method
dc.subjectintermolecular forces
dc.subjectoscillator-strengths
dc.subjectdiatomic-molecules
dc.subjectlower bounds
dc.subjectnoble-gases
dc.subjectapproximation
dc.subjectphysics, condensed matter
dc.titleComparison of vibrational and electronic contributions to van der Waals interactions
dc.typeArticle
dc.identifier.urlhttp://journals.aps.org/prb/abstract/10.1103/PhysRevB.73.205116
dc.date.accessed2014-04-23
dc.title.serialPhysical Review B
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.73.205116


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