Theoretical studies on the nature of uranyl–silicate, uranyl–phosphate and uranyl–arsenate interactions in the model H2UO2SiO4 · 3H2O, HUO2PO4 · 3H2O, and HUO2AsO4 · 3H2O molecules

Extensive ab initio calculations have been carried out on the structure and spectra of H2UO2SiO4 · 3H2O, HUO2PO4 · 3H2O, and HUO2AsO4 · 3H2O. The calculated structures and vibrational spectra have been compared with the available experimental data. The nature of uranyl–anion (silicate, phosphate, and arsenate) bonding characteristics of these molecules is discussed.