Periodic Density Functional Theory Calculations of Uranyl Tetrachloride Compounds Engaged in Uranyl–Cation and Uranyl–Hydrogen Interactions: Electronic Structure, Vibrational, and Thermodynamic Analyses
Logan J. Augustine, Harindu Rajapaksha, Mikaela M. Pyrch, Maguire Kasperski, Tori Z. Forbes, Sara E. Mason
Abstract
.
Topics & Concepts
UranylChemistryDensity functional theoryIntermolecular forceElectronic structureComputational chemistryIonPhysical chemistryMoleculeThermodynamicsChemical physicsOrganic chemistryPhysicsRadioactive element chemistry and processingChemical Thermodynamics and Molecular StructureChemical and Physical Properties in Aqueous Solutions