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.
Source:
Cite as:
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.
https://doi.org/10.1351/goldbook.
