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Matrix Dirac—Fock—Breit SCF calculations on heavy atoms using geometric basis sets of Gaussian functions

✍ Scribed by Yasuyuki Ishikawa; Gulzari L. Malli; A. Jim Stacey

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 349 KB
Volume: 188
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85104-i

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✦ Synopsis

Matrix Dirac-Fock-Breit self-consistent field calcutations have been performed on heavy atoms up to Rn using large geometric basis sets of Gaussian-type functions. Results of the calculations on Yb, Hg, Pb and Rn are presented. For Hg, a number of Dirac-Fock-Breit calculations were performed in which Gaussian basis sets were systematically enlarged to demonstrate the effects of the basis-set size on the total Dirac-Fock and the Breit interaction energies.

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