DFT calculation of core-electron binding energies

dc.creatorTakahata, Y
dc.creatorChong, DP
dc.date2003
dc.dateNOV
dc.date2014-11-15T10:13:28Z
dc.date2015-11-26T16:10:34Z
dc.date2014-11-15T10:13:28Z
dc.date2015-11-26T16:10:34Z
dc.date.accessioned2018-03-28T22:59:12Z
dc.date.available2018-03-28T22:59:12Z
dc.identifierJournal Of Electron Spectroscopy And Related Phenomena. Elsevier Science Bv, v. 133, n. 41699, n. 69, n. 76, 2003.
dc.identifier0368-2048
dc.identifierWOS:000187364200010
dc.identifier10.1016/j.elspec.2003.08.001
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/61652
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/61652
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/61652
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1266907
dc.descriptionA total of 59 core-electron binding energies (CEBEs) were studied with the Amsterdam Density Functional Program (ADF) program and compared with the observed values. The results indicate that a polarized triple-zeta basis set of Slater-type orbitals is adequate for routine assessment of the performance of each method of computation. With such a basis set, seven density functionals were tested. In addition, the performance of 21 energy density functionals were computed from the density calculated with the statistical average of orbital potentials (SAOP). Among all the choices tested, the best density functional for core-electron binding energies of C to F turns out to be the combination of Perdew-Wang (1986) functional for exchange and the Perdew-Wang (1991) functional for correlation, confirming earlier studies based on contracted Gaussian-type orbitals. For this best functional, five Slater-type orbital basis sets were examined, ranging from polarized double-zeta quality to the largest set available in the ADF package. For the best functional with the best basis set, the average absolute deviation (AAD) of the calculated value from experiment is only 0.16 eV (C) 2003 Elsevier B.V. All rights reserved.
dc.description133
dc.description41699
dc.description69
dc.description76
dc.languageen
dc.publisherElsevier Science Bv
dc.publisherAmsterdam
dc.publisherHolanda
dc.relationJournal Of Electron Spectroscopy And Related Phenomena
dc.relationJ. Electron Spectrosc. Relat. Phenom.
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subjectADF
dc.subjectDFF
dc.subjectcore-electron binding energy
dc.subjectCEBE
dc.subjectESCA
dc.subjectXPS
dc.subjectGeneralized Gradient Approximation
dc.subjectDensity-functional Calculation
dc.subjectCorrect Asymptotic-behavior
dc.subjectX-ray-emission
dc.subjectChemical-shifts
dc.subjectPhotoelectron-spectroscopy
dc.subjectMolecular Calculations
dc.subjectConjugated Molecules
dc.subjectExchange-energy
dc.subjectBasis-sets
dc.titleDFT calculation of core-electron binding energies
dc.typeArtículos de revistas


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