Electronic Excitations of Open Shell Systems in the Grand Canonical and Canonical Time-Dependent Hartree-Fock Models. Applications on Hydrocarbon Radical Ions.

摘要

Open shell extensions of the conventional monoexcited configuration interaction method and the time-dependent Hartree-Fock model are developed by using the grand canonical and the canonical ensemble averaging procedures. The electronic excitations are considered to be from a ground state which has fractional occupational numbers. The models are applied to conjugated hydrocarbon radical ions within the Pariser-Parr Pople model. (Author)