Electronic Excitations of Open Shell Systems in the Grand Canonical and Canonical Time-Dependent Hartree-Fock Models. Applications on Hydrocarbon Radical Ions
- 1 December 1972
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 57 (11), 4884-4892
- https://doi.org/10.1063/1.1678159
Abstract
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.Keywords
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