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Relativistic all-electron configuration interaction calculations on the gold atom

✍ Scribed by Georg Jansen; Bernd A. Hess

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 515 KB
Volume: 160
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)80054-5

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✦ Synopsis

We present the results of relativistic and non-relativistic self-consistent field and configuration interaction calculations for the gold atom, using the spin-free no-pair Hamiltonian in a basis set expansion. A new basis set for the gold atom is discussed and its results in relativistic and non-relativistic self-consistent field calculations are compared to those of numerical Dirac-Hartree-Fock and Hartree-Fock calculations, respectively. Excitation energies, electron affmities and ionization potentials were calculated using a multi-reference configuration interaction technique and are in reasonable agreement with experiment in the relativistic

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