Comparison of vibrational and electronic contributions to van der Waals interactions

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dc.contributorVirginia Techen
dc.contributor.authorPark, K.en
dc.contributor.authorPederson, M. R.en
dc.contributor.authorLiu, A. Y.en
dc.contributor.departmentPhysicsen
dc.date.accessed2014-04-23en
dc.date.accessioned2014-05-07T15:36:51Zen
dc.date.available2014-05-07T15:36:51Zen
dc.date.issued2006-05en
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.en
dc.description.sponsorshipNSF Grant No. DMR-0210717en
dc.description.sponsorshipONR Grant No. N00014-02-1-1046en
dc.format.mimetypeapplication/pdfen
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.73.205116en
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.73.205116en
dc.identifier.issn1098-0121en
dc.identifier.urihttp://hdl.handle.net/10919/47816en
dc.identifier.urlhttp://journals.aps.org/prb/abstract/10.1103/PhysRevB.73.205116en
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectdensity-functional theoryen
dc.subjectatomic dipole polarizabilitiesen
dc.subjectdispersionen
dc.subjectenergy coefficientsen
dc.subjectconsistent-field methoden
dc.subjectintermolecular forcesen
dc.subjectoscillator-strengthsen
dc.subjectdiatomic-moleculesen
dc.subjectlower boundsen
dc.subjectnoble-gasesen
dc.subjectapproximationen
dc.subjectphysics, condensed matteren
dc.titleComparison of vibrational and electronic contributions to van der Waals interactionsen
dc.title.serialPhysical Review Ben
dc.typeArticle - Refereeden
dc.type.dcmitypeTexten

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