Approximate Relativistic calculations within the one-center approximation for the series CH4 TO PbH4 |
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Authors: | A. Aguilar-Ancono J.L. Gázquez J. Keller |
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Affiliation: | Facultad de Química, Universidad Nacional Autónoma de México, México, D.F.. 04510. México |
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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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