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Quantum chemical calculation of phosphorescence microwave double resonance spectra
Author(s) -
Minaev B. F.,
Muldahmetov Z. M.,
Irgibaeva I. S.,
Tlepbergenov T. O.,
Kizhner D. M.
Publication year - 1982
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560220502
Subject(s) - phosphorescence , hyperfine structure , chemistry , cndo/2 , zero field splitting , microwave , atomic physics , intermolecular force , dipole , perturbation theory (quantum mechanics) , spectral line , triplet state , electron paramagnetic resonance , molecular physics , nuclear magnetic resonance , excited state , spin polarization , physics , fluorescence , molecule , quantum mechanics , organic chemistry , electron
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.