Abstract
Unrestricted Hartree-Fock (UHF) wavefunctions, in the Spin-Polarized Hartree-Fock (SPHF) approximation, have been determined for a number of neutral, divalent, and trivalent transition metal atoms with d[superscript n] electronic configurations. Only ground state terms were considered. One-electron, spin-orbit, and spin-spin parameters are reported as well as the hyperfine structure (hfs) Fermi contact term for each atom. The contact term, plotted as a function of increasing atomic number for a given ionicity, shows a maximum 5 for those ions having a d⁵ configuration. Comparisons of restricted Hartree-Fock (RHF) and SPHF calculations of the spin-orbit and spin-spin parameters for neutral atoms reveal that major differences occur for those atoms having a more than half-filled d-shell. The atoms considered in this work are Ti, Ti⁺², V, V⁺² V⁺³, Cr⁺¹, Cr⁺², Cr⁺³, Mn, Mn⁺², Mn⁺³, Fe, Fe⁺², Fe⁺³, Co, Co⁺², Co⁺³, Ni, Ni⁺², Ni⁺³, Cu⁺², and Cu⁺³. All calculations were performed in double precision on an IBM 360/65 computer.
Phillips, Lindsay Flynt (1969). Unrestricted Hartree-Fock atomic wave-functions. Doctoral dissertation, Texas A&M University. Texas A&M University. Libraries. Available electronically from
https : / /hdl .handle .net /1969 .1 /DISSERTATIONS -175310.