Theoretical studies on the electronic structures of and its metal salts: M₂UO₂(CO₃)₂ (M = Li⁺ and Na⁺)

Abstract

Extensive ab initio calculations have been carried out on the structure and bonding characteristics of

and M₂UO₂(CO₃)₂ (M = Li⁺ and Na⁺) both in the gas phase and in solution using coupled cluster doubles (CCD), Møller–Plesset second-order perturbation theory (MP2) and density functional (DFT) theory. The calculated structure and vibrational spectra have been compared with the available experimental data. The nature of the bonding in these species is discussed.

Acknowledgements

This research was supported by the US Department of Energy under Grant No. DE FG03-00ER15116. The work at LLNL was performed under the auspices of the US Department of Energy by the University of California under Contract No. W-7405-Eng.