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Please use this identifier to cite or link to this item: https://hdl.handle.net/1959.11/1290
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dc.contributor.authorWhitten, Andrewen
dc.contributor.authorMcKinnon, JJen
dc.contributor.authorSpackman, MAen
dc.date.accessioned2009-05-01T13:13:00Z-
dc.date.issued2006-
dc.identifier.citationJournal of Computational Chemistry, 27(10), p. 1063-1070en
dc.identifier.issn1096-987Xen
dc.identifier.issn0192-8651en
dc.identifier.urihttps://hdl.handle.net/1959.11/1290-
dc.description.abstractBecause of the way the electrostatic potential is defined in a crystal, it is not possible to determine potential-derived charges for atoms in a crystal. To overcome this limitation, we present a novel method for determining atomic charges for a molecule in a crystal based on a fit to the electric field at points on a surface around the molecule. Examples of fits to the electric field at points on a Hirshfeld surface, using crystal Hartree-Fock electron densities computed with a DZP basis set are presented for several organic molecular crystals. The field-derived charges for common functional groups are transferable, and reflect chemical functionality as well as the subtle effects of intermolecular interactions. The charges also yield an excellent approximation to the electric field surrounding a molecule in a crystal for use in cluster calculations on molecules in solids.en
dc.languageenen
dc.publisherJohn Wiley & Sons, Incen
dc.relation.ispartofJournal of Computational Chemistryen
dc.titleElectric field-derived point charges to mimic the electrostatics in molecular crystalsen
dc.typeJournal Articleen
dc.identifier.doi10.1002/jcc.20419en
dc.subject.keywordsElectronic and Magnetic Properties of Condensed Matter; Superconductivityen
local.contributor.firstnameAndrewen
local.contributor.firstnameJJen
local.contributor.firstnameMAen
local.subject.for2008020404 Electronic and Magnetic Properties of Condensed Matter; Superconductivityen
local.subject.seo780103 Chemical sciencesen
local.profile.schoolSchool of Science and Technologyen
local.output.categoryC1en
local.record.placeauen
local.record.institutionUniversity of New Englanden
local.identifier.epublicationsrecordpes:3750en
local.publisher.placeUnited States of Americaen
local.format.startpage1063en
local.format.endpage1070en
local.peerreviewedYesen
local.identifier.volume27en
local.identifier.issue10en
local.contributor.lastnameWhittenen
local.contributor.lastnameMcKinnonen
local.contributor.lastnameSpackmanen
dc.identifier.staffune-id:awhitte2en
local.profile.roleauthoren
local.profile.roleauthoren
local.profile.roleauthoren
local.identifier.unepublicationidune:1318en
local.title.maintitleElectric field-derived point charges to mimic the electrostatics in molecular crystalsen
local.output.categorydescriptionC1 Refereed Article in a Scholarly Journalen
local.search.authorWhitten, Andrewen
local.search.authorMcKinnon, JJen
local.search.authorSpackman, MAen
local.uneassociationUnknownen
local.identifier.wosid000238158900002en
local.year.published2006en
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