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dc.contributor.authorSánchez, Marina-
dc.contributor.authorFerraro, Marta B.-
dc.contributor.authorAlkorta, Ibon-
dc.contributor.authorElguero, José-
dc.contributor.authorSauer, Stephan P. A.-
dc.date.accessioned2010-02-25T11:13:34Z-
dc.date.available2010-02-25T11:13:34Z-
dc.date.issued2008-02-13-
dc.identifier.citationJournal of Chemical Physics 128(6): 064318 (2008)en_US
dc.identifier.issn0021-9606-
dc.identifier.urihttp://hdl.handle.net/10261/21615-
dc.description8 pages, 8 figures, 3 tables.-- PACS: 33.55.+b; 33.15.Bh; 33.15.Kr; 31.15.xren_US
dc.description.abstractWe applied a methodology capable of resolving the optical rotatory power into atomic contributions. The individual atomic contributions to the optical rotatory power and molecular chirality of the methylhydroperoxide are obtained via a canonical transformation of the Hamiltonian by which the electric dipolar moment operator is transformed to the acceleration gauge formalism and the magnetic dipolar moment operator to the torque formalism. The gross atomic isotropic contributions have been evaluated for the carbon, the nonequivalent oxygen, and the nonequivalent hydrogen atoms of methylhydroperoxide, employing a very large Gaussian basis set which is close to the Hartree-Fock limit.en_US
dc.description.sponsorshipThis work was carried out with financial support from the Ministerio de Ciencia y Tecnología of Spain (Project No. CTQ2006-14487-C02-01/BQU ) and Comunidad Autónoma de Madrid (Project MADRISOLAR, Ref. S-0505/PPQ/ 0225). Thanks are given to the CTI (CSIC) and DCSC for allocation of computer time. M.S. thanks the IQM for the financial support while visiting this institution. Financial support from Universidad de Buenos Aires, CONICET, and from the Danish Research Council (FNU) is gratefully acknowledged.en_US
dc.format.extent548777 bytes-
dc.format.mimetypeapplication/pdf-
dc.language.isoengen_US
dc.publisherAmerican Institute of Physicsen_US
dc.rightsopenAccessen_US
dc.subjectChiralityen_US
dc.subjectElectric momentsen_US
dc.subjectHF calculationsen_US
dc.subjectMagnetic momentsen_US
dc.subjectOptical rotationen_US
dc.subjectOrganic compoundsen_US
dc.titleAtomic partition of the optical rotatory power of methylhydroperoxideen_US
dc.typeartículoen_US
dc.identifier.doi10.1063/1.2826351-
dc.description.peerreviewedPeer revieweden_US
dc.relation.publisherversionhttp://dx.doi.org/10.1063/1.2826351en_US
dc.type.coarhttp://purl.org/coar/resource_type/c_6501es_ES
item.openairetypeartículo-
item.cerifentitytypePublications-
item.languageiso639-1en-
item.grantfulltextopen-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextWith Fulltext-
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