Applications of the Dirac Slater model to obtain relativistic energy levels and wave functions for molecules are reported. Results are presented for the uranyl ion UO2+2, calculated by a discrete‐variational method using numerical free‐atom basis functions. A simple moment polarized generalization of the Slater exchange potential is proposed for treating open‐shell systems; results for a 5d atom are compared with corresponding nonrelativistic spin‐polarized states.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry