Use of Koopmans' theorem to interpret core electron ionization potentials Academic Article uri icon

abstract

  • A comparison is made of the methods of calculating core electron ionization potentials taking into account orbital relaxation effects. The influence of the computed relaxation energies on the prediction of experimental chemical shifts is discussed.

author list (cited authors)

  • Aarons, L. J., Guest, M. F., Hall, M. B., & Hillier, I. H.

citation count

  • 16

publication date

  • January 1973