Title of article
A theoretical study on the structures of UO2(CO3)34−, Ca2UO2(CO3)30, and Ba2UO2(CO3)30
Author/Authors
Tsushima، نويسنده , , Satoru and Uchida، نويسنده , , Yukihiro and Reich، نويسنده , , Tobias، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2002
Pages
5
From page
73
To page
77
Abstract
We studied the structures of UO2(CO3)34−, Ca2UO2(CO3)30, and Ba2UO2(CO3)30 using HF, MP2, and B3LYP methods. We obtained an unusual long uranyl bond for the UO2(CO3)34− complex by ECP calculations. This study shows that it is crucial to explicitly include the counterion(s) and the hydration water molecules in the calculation of the aqueous uranyl tricarbonate complex. The calculated structure of the hydrated Ca2UO2(CO3)30 has good agreement with the experiment.
Journal title
Chemical Physics Letters
Serial Year
2002
Journal title
Chemical Physics Letters
Record number
1780576
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