Directly relates experimental ionization
potentials with energy levels of molecular orbitals. The theorem states that the ionization potential
required to remove an electron from the orbital
is given by the negative value of the energy of the orbital,
as calculated within the Hartree
–Fock approximation. The theorem is not applied to localized molecular orbitals, which are not eigenfunctions of the effective hamiltonian.
IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. doi:10.1351/goldbook