Use of vibrational spectroscopy to identify the formation of neptunyl–neptunyl interactions: a paired density functional theory and Raman spectroscopy study
Mikaela M. Pyrch, Logan J. Augustine, J.M. Williams, Sara E. Mason, Tori Z. Forbes
Abstract
O (NpNa). The combined computational studies and vibrational analysis provide evidence for unique observable vibrational bands for each polymerized subunit, allowing us to assign spectral features to trimeric and tetrameric models within three different simple anionic systems.
Topics & Concepts
Raman spectroscopyNeptuniumDensity functional theoryChemistryMolecular vibrationSpectroscopyCrystallographyMoleculeComputational chemistryInorganic chemistryActinidePhysicsOrganic chemistryQuantum mechanicsOpticsRadioactive element chemistry and processingNuclear Materials and PropertiesLanthanide and Transition Metal Complexes