Abstract:The equilibrium structures, spectroscopic and thermodynamic parameters [entropy (S), internal energy (E), heat capacity (C p)] of U₂, U₂O, U₂O₂ and U₂O₄ uranium oxide molecules were investigated systematically using density functional theory (DFT). Our computations indicated that the ground electronic state of U₂ is the septet state and the equilibrium bond length is 2.194 Å; the ground electronic state of U₂O and U₂O₂ were found to be X³Φ and X³Σ(g) with stable C(∞v) and D(∞h) linear structures, respectively.… Show more
The multiple bonds between actinide atoms and their derivatives are computationally investigated extensively and the compounds with unsupported actinide-actinide bond especially in low oxidation states have attracted great attention. Herein,...
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