Core and valence electrons in atoms and ions: configuration interaction calculations |
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Authors: | Normand Desmarais Sándor Fliszár |
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Affiliation: | (1) Département de Chimie, Université de Montreal, Succ. Centre-ville, C.P. 6128, H3C 3J7 Montreal, Quebec, Canada |
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Abstract: | Summary The partitioning of ground-state atoms or ions into inner spherical cores with radius b and outer valence regions extending from b to infinity is explored with the help of the expression for the valence-region energy (where Tv and Vv are, respectively, the kinetic and potential energies of the valence electrons Nv found beyond the boundary surface defined by b) using also the appropriate expression for Eion, the energy of the ion left behind after removal of the valence electrons. Ev and Eion are meaningful only for discrete numbers, Nc, of electrons assigned to the core, namely, when the exchange integrals, Kcv, between Nc and Nv total (or at least closely approach) 0, i.e., for Nc = 2 e or Nc = 2 and 10 e for the first- or second-row elements, respectively.Part of the projected Ph.D. dissertation of N. D. |
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Keywords: | Atoms Core-valence partitioning Configuration interaction |
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