Energy decomposition analysis of metal-metal bonding in [M2X8](2-) (X = Cl, Br) complexes of 5f (U, Np, Pu), 5d (W, Re, Os), and 4d (Mo, Tc, Ru) elements
The electronic structures of a series of [M2X8] 2- (X = Cl, Br) complexes involving 5f (U, Np, Pu), 5d (W, Re, Os), and 4d (Mo, Tc, Ru) elements have been calculated using density functional theory, and an energy decomposition approach has been used to carry out a detailed analysis of the metal-metal interactions. The energy decomposition analysis involves contributions from orbital interactions (mixing of occupied and unoccupied orbitals), electrostatic effects (Coulombic attraction and...[Show more]
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