Journal of Physical Chemistry A, Vol.103, No.9, 1274-1275, 1999
Chemical reactivity and excited-state density functional theory
Softness and polarizability are calculated for different complexions of two-state ensembles of various helium isoelectronic systems (He, Li+, Be2+, B3+, C4+). It is shown for the first time for the systems studied that an increase in the excited-state contribution in a two-state ensemble makes the system softer and more polarizable, as expected from the principles of maximum hardness and minimum polarizability.
Keywords:FRACTIONALLY OCCUPIED STATES;EXCITATION-ENERGIES;MAXIMUMHARDNESS;SOFT ACIDS;PRINCIPLE;FORMALISM;ENSEMBLES;EXCHANGE;PARAMETER;SYSTEMS