Title of article
A comparative theoretical study of uranyl silicate complexes
Author/Authors
Wheaton، نويسنده , , V. and Majumdar، نويسنده , , D. and Balasubramanian، نويسنده , , K. and Chauffe، نويسنده , , L. and Allen، نويسنده , , P.G.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2003
Pages
11
From page
349
To page
359
Abstract
Extensive ab initio calculations have been carried out to study the equilibrium structure, vibrational frequencies, and bonding characteristics of various uranyl (UO22+) and uranyl silicate complexes (UO2SiO4H2 and UO2Si2O7H4). The geometry optimization and calculated vibrational frequencies are discussed and compared to experiment. We have found two types of bridged structures for uranyl silicates consistent with the EXAFS study of U(VI) sorption onto silica gel, which revealed two different bridged structures at different U loadings.
Journal title
Chemical Physics Letters
Serial Year
2003
Journal title
Chemical Physics Letters
Record number
1783615
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