A mean-field spin-orbit method applicable to correlated wavefunctions

✍ Scribed by Bernd A. Heß; Christel M. Marian; Ulf Wahlgren; Odd Gropen

• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 529 KB
• Volume: 251
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(96)00119-4

✦ Synopsis

Starling from the full microscopic Breit-Pauli or no-pair spin-orbit Hamiltonians, we have devised an effective oneelectron spin-orbit Hamiltonian in a well defined series of approximations by averaging the two-electron contributions to the spin-orbit matrix element over the valence shell. In addition the two-electron integrals were restricted to comprise only one-centre terms. The validity of these approximations has been tested on several palladium containing compounds. Excellent agreement of the matrix elements of the mean-field operator with corresponding full results is observed; deviations amount to a few cm -1 in absolute value or at most 0.2% on a relative scale. The newly defined mean-field operator can thus safely be employed to evaluate spin-orbit effects in transition metal containing compounds.