ABINITIO ATOMIC CHARGES FROM ATOMIC POLAR TENSORS

dc.creatorFERREIRA, MMC
dc.date1992
dc.dateMAR
dc.date2014-12-16T11:36:56Z
dc.date2015-11-26T16:25:53Z
dc.date2014-12-16T11:36:56Z
dc.date2015-11-26T16:25:53Z
dc.date.accessioned2018-03-28T23:06:37Z
dc.date.available2018-03-28T23:06:37Z
dc.identifierJournal Of Molecular Structure. Elsevier Science Bv, v. 266, n. 223, n. 228, 1992.
dc.identifier0022-2860
dc.identifierWOS:A1992HM94800028
dc.identifier10.1016/0022-2860(92)80070-X
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/53983
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/53983
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/53983
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1268732
dc.descriptionThe dipole moment derivatives with respect to the cartesian coordinates are explained in terms of charge and charge flux tensors, which are calculated for the hydrogen and fluorine atoms for a series of molecules. The 4-31G basis set is used in these calculations. An atomic charge is derived from the charge tensor which is within a narrower range of values than Mulliken's net atomic charge and in excellent agreement with the Mulliken's corrected charge for the H2O and CH3OH molecules.
dc.description266
dc.description223
dc.description228
dc.languageen
dc.publisherElsevier Science Bv
dc.publisherAmsterdam
dc.publisherHolanda
dc.relationJournal Of Molecular Structure
dc.relationJ. Mol. Struct.
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subjectDipole-moment Derivatives
dc.subjectInfrared Intensities
dc.titleABINITIO ATOMIC CHARGES FROM ATOMIC POLAR TENSORS
dc.typeArtículos de revistas


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