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Quantum chemical calculation of phosphorescence microwave double resonance spectra

✍ Scribed by B. F. Minaev; Z. M. Muldahmetov; I. S. Irgibaeva; T. O. Tlepbergenov; D. M. Kizhner

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
404 KB
Volume
22
Category
Article
ISSN
0020-7608

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✦ Synopsis

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.

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Assignment of the lowest triplet state of benzene using phosphorescence-microwave double resonance (PMDR) techniques
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Phosphorescence-microwave double resonance (PMDR) techniques are wed and the zero-field (zf) origin of the 0,O band of the phosphorescence of benzene-& in benzene-& a.t 1.6% is determined to be the TY level. This is cuns;tent with a 3B1u assignment for a distorted D2h benzene in its triplet state an