Laser spectroscopic experiments, molecular dynamics simulation, and charge transfer-lattice interaction modeling have been conducted for studing the electronic and structural properties of uranyl ion UO²⁺₂ in boron oxide and borosilicate glasses. The charge transfer electronic and vibrational energy levels for uranyl ions in the glass matrices were obtained from laser excitation and fluorescence spectra of UO²⁺₂. A model structure for uranyl ions in the glass matrices was established using the method of molecular dynamics (MD) simulation in comparison with the results of extended X-ray absorption fine structure (EXAFS) for U⁶⁺ ions in the glasses we studied. The formation and stabilization of uranyl clusters in glass matrices are interpreted by charge transfer-lattice interactions on the basis of self-consistent charge transfer accompanied by lattice distortion. The latter is in the framework of the simultaneous action of pseudo-Jahn-Teller and pseudo-Jahn-Teller analog effects on charge transfers between oxyged-uranium ions. Work performed at Argonne National Laboratory was supported by the U.S. DOE Office of Basic Energy Science, Division of Chemical Sciences, and by DOE EMSP Programs, under contract N W-31-109-ENG-38. One of us (V.S.V.) was supported in Germany nad Russia by the German DAAD and RFBR Programs (N 00-02-16875) and by NATO (PST. CLG, 977348).

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