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Applications of the dirac‐slater model to molecules
Author(s) -
Ellis D. E.,
Rosén A.,
Walch P. F.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560090844
Subject(s) - slater determinant , wave function , uranyl , generalization , atom (system on chip) , dirac equation , dirac (video compression format) , spin (aerodynamics) , simple (philosophy) , physics , basis (linear algebra) , basis function , quantum mechanics , atomic physics , ion , mathematics , atomic orbital , computer science , mathematical analysis , philosophy , geometry , epistemology , neutrino , thermodynamics , embedded system , electron
Abstract 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 UO 2+ 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 5 d atom are compared with corresponding nonrelativistic spin‐polarized states.