Accurate relativistic adapted gaussian basis sets for francium through ununoctium without variational prolapse and to be used with both uniform sphere and gaussian nucleus models

Authors

  • Tiago Quevedo Teodoro,

    1. Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, SP, Brazil
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  • Roberto Luiz Andrade Haiduke

    Corresponding author
    • Departamento de Química e Física Molecular, Instituto de Química de São Carlos, Universidade de São Paulo, SP, Brazil
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E-mail: haiduke@iqsc.usp.br

Abstract

Accurate relativistic adapted Gaussian basis sets (RAGBSs) for 87Fr up to 118Uuo atoms without variational prolapse were developed here with the use of a polynomial version of the Generator Coordinate Dirac-Fock method. Two finite nuclear models have been used, the Gaussian and uniform sphere models. The largest RAGBS error, with respect to numerical Dirac-Fock results, is 15.4 miliHartree for Ununoctium with a basis set size of 33s30p19d14f functions. © 2013 Wiley Periodicals, Inc.

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