Theoretical studies on the nature of uranyl-silicate, uranyl-phosphate and uranyl-arsenate interactions in the model H2UO2SiO4 center dot 3H(2)O, HUO2PO4 center dot 3H(2)O, and HUO2AsO4 center dot 3H(2)O molecules

Majumdar D; Balasubramanian K

Chemical Physics Letters, Vol.397, No.1-3, 26-33, 2004

DOI10.1016/j.cplett.2004.08.069 Export Citation

Theoretical studies on the nature of uranyl-silicate, uranyl-phosphate and uranyl-arsenate interactions in the model H2UO2SiO4 center dot 3H(2)O, HUO2PO4 center dot 3H(2)O, and HUO2AsO4 center dot 3H(2)O molecules

Majumdar D, Balasubramanian K

Extensive ab initio calculations have been carried out on the structure and spectra of H2UO2SiO4.3H(2)O,HUO2PO4.3H(2)O, and HUO(2)ASO(4).3H(2)O. 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. (C) 2004 Elsevier B.V. All rights reserved.