Relativistic Wood-Boring ab initio model potential calculations on the platinum atom

The Wood-Boring-based ab initio model potential method, proposed as a means of including spin-orbit interactions on top of the mass-velocity and Darwin scalar relativistic effects considered by the former Cowan-Griffin-based ab initio model potential method, is applied to the calculation of the (5d,...

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Bibliographic Details
Published in:Chemical physics letters 1995-04, Vol.236 (4), p.510-515
Main Authors: Casarrubios, Marcos, Seijo, Luis
Format: Article
Language:English
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Summary:The Wood-Boring-based ab initio model potential method, proposed as a means of including spin-orbit interactions on top of the mass-velocity and Darwin scalar relativistic effects considered by the former Cowan-Griffin-based ab initio model potential method, is applied to the calculation of the (5d, 6s) 10 manifold of atomic platinum, which is recognized to be a difficult task for ab initio methods. The results, which are compared with experiment and with four-component Dirac-Hartree-Fock plus configuration-interaction calculations, are of the quality required of a relativistic effective core potential method which includes spin-orbit effects.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(95)00243-W