Electronic structure and spectra of plutonyl complexes and their hydrated forms: PuO2CO3 and PuO2CO3 · nH2O (n = 1,2)

We have studied the electronic and spectroscopic properties of plutonyl carbonate complexes of the types PuO2CO3 and the hydrated forms, PuO2CO3 · nH2O (n = 1,2) using density functional, Møller–Plesset second order perturbation, and coupled cluster techniques. Our computed equilibrium geometries and vibrational spectra of these species agree quite well with the EXAFS and Raman data available on related complexes. We have obtained the electron density plots and molecular orbital plots.