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- W1979124310 abstract "Excited singlet and triplet states of glyoxal and biacetyl are described by configuration interaction from SCF calculations for the ground state in the CNDO/S approximation. Open-shell SCF calculations have been carried out for the lower triplet states of each compound and completed by a treatment of the electronic correlation using a second-order perturbation calculation which has enabled us to locate the lowest 3Bg state in agreement with recent experimental assignments. The radiative lifetime of the metastable 3Au state and the oscillator strength of the phosphorescence transitions have been calculated by means of a one-center monoelectronic approximation for the spin–orbit Hamiltonian. The spin dipole–dipole and second-order spin–orbit contributions to the zero-field splitting parameters D and E of the metastable 3Au state have been computed and discussed." @default.
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- W1979124310 date "1976-02-15" @default.
- W1979124310 modified "2023-10-16" @default.
- W1979124310 title "Theoretical investigations of excited states of glyoxal and biacetyl" @default.
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- W1979124310 doi "https://doi.org/10.1063/1.432334" @default.
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