Quantum chemical calculation of phosphorescence microwave double resonance spectra

Boris F. Minaev, Z. M. Muldahmetov, I. S. Irgibaeva, T. O. Tlepbergenov, D. M. Kizhner

1982

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DOI 10.1002/qua.560220502
Data confidence 70 medium
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Abstract

Abstract Lifetimes of individual spin sublevels, vibronic intensities of phosphorescence, zero field splitting, hyperfine and nuclear quadruple tensors for the lowest triplet state, g factors, and dipole nature of microwave transitions have been calculated on the bases of CNDO and INDO methods taking into account spin–orbit, spin–spin, vibronic, and hyperfine interactions by perturbation theory. The results are in qualitative agreement with phosphorescence microwave double resonance data. Influence of intermolecular interaction on the zero field splitting are also investigated.