Please use this identifier to cite or link to this item: https://doi.org/10.1088/0953-4075/32/22/312
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dc.titleRHF-DFT approach for electron affinities of neutral atoms in groups 13 and 14
dc.contributor.authorGuo-Xin, C.
dc.contributor.authorOng, P.P.
dc.date.accessioned2014-10-16T09:39:49Z
dc.date.available2014-10-16T09:39:49Z
dc.date.issued1999-11-28
dc.identifier.citationGuo-Xin, C., Ong, P.P. (1999-11-28). RHF-DFT approach for electron affinities of neutral atoms in groups 13 and 14. Journal of Physics B: Atomic, Molecular and Optical Physics 32 (22) : 5351-5356. ScholarBank@NUS Repository. https://doi.org/10.1088/0953-4075/32/22/312
dc.identifier.issn09534075
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/97828
dc.description.abstractThe pseudo-relativistic Hartree-Fock and density functional theory (DFT) has been used to calculate electron affinities of neutral atoms of the group-13 elements (B-, Al-, Ga-, In- and Tl-) and the group-14 elements (C-, Si-, Ge-, Sn- and Pb-). A simple approximate correlation-correction potential term derived from the DFT was added to the usual single-particle pseudo-relativistic Hartree-Fock Hamiltonian. In carrying out the calculations a novel scheme has been devised to obtain appropriate scaling factors for the Coulomb radial integrals of the group-14 elements. These same factors can be transportable without adjustment to the group-13 elements, on the basis of their similar electron pair correlation energies. The validity of our results is amply demonstrated by the consistency between our computed electron affinities and existing data. For the first four elements of group 13, our values are in good agreement with both the recent multi-configuration Dirac-Fock (MCDF) and the relativistic coupled-cluster (RCC) values. The electron affinity of 0.388 eV for the fifth element, Tl-, obtained in the present calculation is in better agreement with the RCC value (0.40 ± 0.05 eV) than the MCDF value (0.291 eV).
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentPHYSICS
dc.description.doi10.1088/0953-4075/32/22/312
dc.description.sourcetitleJournal of Physics B: Atomic, Molecular and Optical Physics
dc.description.volume32
dc.description.issue22
dc.description.page5351-5356
dc.description.codenJPAPE
dc.identifier.isiutNOT_IN_WOS
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