Quantum‐chemical simulation of defect formation in alkali metal sulphates

D.M. Salikhodzhaev, Turlybek N. Nurakhmetov, Kazbek Baktybekov, A. T. Akylbekov, A. S. Primova, D. E. Rakhimov

2005

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DOI 10.1002/pssc.200460205
Data confidence 70 medium
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Abstract

By MNDO quantum-chemical semiempirical method it is simulated processes of formation of radiation defects in irradiated alcali metal sulphates. They are defined energies of anionic complex dissociation and formation of O3– of centre, as effect of stabilization of initial hole O0-centres. (© 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)