Density functional theory investigation of the geometric and electronic structures of [UO2(H2O)m(OH)n]2−n (n + m = 5)
Abstract
Gradient corrected density functional theory has been used to calculate the geometric and electronic structures of the family of molecules [UO2(H2O)m(OH)n]2−n (n
+
m = 5). Comparisons are made with previous experimental and theoretical structural and spectroscopic data. r(U–Oyl) is found to lengthen as water molecules are replaced by