Binding energies calculated by DHF method were compared with modified DFS method calculations and experimental values. First ionization potentials of all elements from Z=1 to Z=120 (excluding the lanthanide and actinide series) were obtained from DHF values. These calculated values were compared with spectroscopically determined first ionization potentials for the region Z=1 to Z=88. The obtained ratios of DHF calculated and experimental values in the Z≦88 region (correlation ratios) were extrapolated for 104–120 elements and used in correcting calculated DHF eigenvalues to obtain expected values for the first ionization potential in this region.

The DHF method accurately calculates first ionization potentials for elements from Z=1 to Z=120, compared to modified DFS method calculations and experimental values.

SCF Dirac-Hartree-Fock calculations in the periodic system

Key Takeaway: The DHF method accurately calculates first ionization potentials for elements from Z=1 to Z=120, compared to modified DFS method calculations and experimental values.