V - MSpace at the University of Manitoba

environmentally important, yet less commonly studied, triatomic components, in the
hopes that continued developments in this field will lead to beneficial advances in
relation to their consequential role within nuclear fuel processing and waste storage.
1.2 Overview
What is interesting about our investigations into two very different cases of
actinyl containing molecules is that they require us to work within all three phases of
matter (solid, liquid, and gas) to produce the molecular structures and properties we set
out to study. First, we begin in the solid-state phase, where the existing experimental
results of X–Ray, neutron or extended X–ray absorption fine structure (EXAFS)
spectroscopy provide us with the structural starting points ― connectivity, bond lengths
and angles ― for the molecular structures that we are looking to build, as well as the
formal actinide oxidation states. Also provided, is some degree of likelihood that such
structures may indeed exist in the solution from which they originated. Next, we turn to
the gas-phase or more specifically the vacuum phase, which is the medium in which the
quantum mechanical models provide us with the most accurate, reliable and expedient
results. Lastly, to model the molecules of this study under the environmental conditions
in which they are most likely to exist and in the chemical reactions they are most likely to
take place we need to work in the liquid-phase or more appropriately the solution–phase.
Most often this means within aqueous solutions, but in our case due to the high degree of
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