Abstract
We have computed the structures, and select vibrational spectra, electron density and molecular orbital contour plots of plutonium(VI) complexes of environmental importance such as [PuO 2(CO 3) 2] 2− and [PuO 2(CO 3) 3] 4−. We show that Ca 2+ is efficacious in gas-phase modeling of electronic and spectroscopic properties of multiply charged plutonyl di and tricarbonate anions through complexes such as PuO 2(CO 3) 2Ca and [PuO 2(CO 3) 3Ca 3] 2+.
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