A simple potential model criterion for the quality of atomic charges

dc.creatorde Oliveira, AE
dc.creatorGuadagnini, PH
dc.creatorHaiduke, RLA
dc.creatorBruns, RE
dc.date1999
dc.date45444
dc.date2014-12-02T16:26:43Z
dc.date2015-11-26T17:37:32Z
dc.date2014-12-02T16:26:43Z
dc.date2015-11-26T17:37:32Z
dc.date.accessioned2018-03-29T00:19:12Z
dc.date.available2018-03-29T00:19:12Z
dc.identifierJournal Of Physical Chemistry A. Amer Chemical Soc, v. 103, n. 25, n. 4918, n. 4924, 1999.
dc.identifier1089-5639
dc.identifierWOS:000081152400019
dc.identifier10.1021/jp984777e
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/53781
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/53781
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/53781
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1285986
dc.descriptionThe simple potential model has been shown to be useful in relating core electron binding energies measured in the X-ray region with mean dipole moment derivatives obtained from experimental infrared vibrational intensities. The importance of including relaxation corrections to the experimental Is ionization energies of sp, sp(2), and sp(3) hybridized carbon atoms are investigated here. Although relaxation energies obtained from 6-31G(d,p) and 6-311++G(3df,3p) basis sets using Delta SCF calculations show differences of about 1 eV for most molecules studied, relative differences are of the order of 0.1 eV. Exceptions are the CO, CO2, COS, and CS2 molecules where discrepancies are larger. Relaxation energy corrections improve simple potential model fits with mean dipole moment derivatives for all carbon atom models but is most pronounced for the sp hybridized atoms. The simple potential model corrected for relaxation energies is investigated as a criterion for testing the quality of Mulliken, CHELPG, Bader and GAPT carbon atomic charges calculated from MP2/6-311++G(3d,3p) wave functions. The GAPT charges are in excellent agreement with the experimental mean dipole moment derivatives (within 0.067e) and provide superior statistical fits to the simple potential model when compared with those obtained for the ether charges.
dc.description103
dc.description25
dc.description4918
dc.description4924
dc.languageen
dc.publisherAmer Chemical Soc
dc.publisherWashington
dc.publisherEUA
dc.relationJournal Of Physical Chemistry A
dc.relationJ. Phys. Chem. A
dc.rightsfechado
dc.sourceWeb of Science
dc.subjectElectron-binding-energies
dc.subjectElectronegativity Equalization Procedure
dc.subjectDipole-moment Derivatives
dc.subjectInfrared Intensities
dc.subjectPolar Tensors
dc.subjectVibrational Intensities
dc.subjectSubstituted Methanes
dc.subjectIonization Energies
dc.subjectChemical-shifts
dc.subjectMolecules
dc.titleA simple potential model criterion for the quality of atomic charges
dc.typeArtículos de revistas


Este ítem pertenece a la siguiente institución