Quantum molecular dynamics investigations of protactinium (V) fluoro and oxofluoro complexes in solution

Abstract Quantum Molecular Dynamics simulations of protactinium (V) fluoro and oxofluoro complexes in solution were undertaken using density functional theory with generalised gradient approximation (and the ABINIT software package). The studied gas phase (at 0 K) 298 water molecules as solvent. We characterised all systems, taking into account their structures, dissociation energies, bond lengths formation enthalpies solution, explained relative stabilities. At ambient temperature, hydrated species PaF 5 , P a F 4 + $Pa{F}_{4}^{+}$ O 5 2 − $PaO{F}_{5}^{2-}$ $PaO{F}_{4}^{-}$ PaOF 3 found to be most stable exhibit similar stabilities). calculated are close agreement measurements made elsewhere.