Computational modeling of environmental plutonyl mono-, di- and tricarbonate complexes with Ca counterions: Structures and spectra: , PuO2(CO3)2Ca, and PuO2(CO3)3Ca3

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 [PuO2(CO3)2]2− and [PuO2(CO3)3]4−. We show that Ca2+ is efficacious in gas-phase modeling of electronic and spectroscopic properties of multiply charged plutonyl di and tricarbonate anions through complexes such as PuO2(CO3)2Ca and [PuO2(CO3)3Ca3]2+.