Single orbital relaxation energies accompanying core ionization in first row atoms and an investigation of the basis set dependence of computed single orbital relaxation energies for CO

Abstract

Single orbital relaxation energies have been computed in the ΔSCF formalism for CO as a function of basis set. Investigations have been made of the orbital relaxation energy terms for first row atoms and correlation diagrams are presented for component relaxation terms on going from the atoms to the molecules in the particular cases of CO, N 2 and NO.