ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Dependence of Slater-Condon parameters on electron configuration. II. Slater-Condon parameters of elements of the first transition series

P. Pelikán, R. Boča, M. Liška, and L. Turi Nagy

Department of Physical Chemistry, Slovak Technical University, 880 37 Bratislava

Abstract: There are proposed approx. relations for the dependence of values of the Slater-Condon parameters F⁰(4s,4s), F⁰(4s,4p), F⁰(4s,3d), F⁰(4p,3d), F⁰(3d,3d), G¹(4s,4p), F²(3d,3d), F⁴(3d,3d), G²(4s,3d), G¹(4p,3d), F²(4p,3d), and G³(4p,3d) on electron configuration of atoms (ions) of the 1st transition series. The proposed functions are useful in LCAO MO SCF methods including the dependence of Hartree-Fock matrix on electron configuration of atoms in mols.

Full paper in Portable Document Format: 325a592.pdf

Chemical Papers 32 (5) 592–606 (1978)