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Approximate Relativistic calculations within the one-center approximation for the series CH4 TO PbH4
Authors:A. Aguilar-Ancono  J.L. Gázquez  J. Keller
Affiliation:Facultad de Química, Universidad Nacional Autónoma de México, México, D.F.. 04510. México
Abstract:Using one-component relativistic theory combined with an Xαβ local exchange, we have carried out calculations for the series CH4 to PbH4 within the spherically symmetric one-center expansion approximation. Bond lenghts, breathing force constant, ionization potentials and spin-orbit splitting of the filled valence p shell thus obtained, are found to be in excellent agreement with Dirac-Hartre-Fock results.
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