A theoretical investigation of the hydrolysis of uranium hexafluoride: the initiation mechanism and vibrational spectroscopy
Jesse J. Lutz, Jason N. Byrd, Victor F. Lotrich, Daniel S. Jensen, Judit Zádor, Joshua A. Hubbard
Abstract
monomer, its reaction energy is exothermic, in agreement with observation. Finally, harmonic and anharmonic vibrational simulations are performed to reinterpret literature infrared spectroscopy in light of this newly identified species.
Topics & Concepts
ChemistryDensity functional theoryAnharmonicityPseudopotentialComputational chemistryBasis setSpectroscopyInfrared spectroscopyPhysical chemistryIntermolecular forceHybrid functionalThermodynamicsAtomic physicsMoleculePhysicsOrganic chemistryQuantum mechanicsAdvanced Chemical Physics StudiesCatalysis and Oxidation ReactionsQuantum, superfluid, helium dynamics