Theoretical investigations of excited states of glyoxal and biacetyl

摘要: Excited singlet and triplet states of glyoxal biacetyl are described by configuration interaction from SCF calculations for the ground state in CNDO/S approximation. Open‐shell have been carried out lower each compound completed a treatment electronic correlation using second‐order perturbation calculation which has enabled us to locate lowest 3Bg agreement with recent experimental assignments. The radiative lifetime metastable 3Au oscillator strength phosphorescence transitions calculated means one‐center monoelectronic approximation spin–orbit Hamiltonian. spin dipole–dipole contributions zero‐field splitting parameters D E computed discussed.