Direct calculation of binding energies of inner-shell electrons in molecules

Abstract

The calculation of binding energies of molecular inner-shell electrons as the difference between the SCF energies of ground state and inner-shell hole state is discussed. A flexible Gaussian orbital basis set gives good results for the 1s binding energies in Ne and CH 4, where unambiguous data from other sources exist for comparison. Calculated predicted 1s binding energies for the heavy atoms in first row hydrides are (in eV): BH 3, 197.5; CH 4, 291.0; NH 3, 405.7; H 2O, 539.4; HF, 693.3.