Accurate Energetics Across the Periodic Table Via Quantum Chemistry
Description:
Greater understanding and accurate predictions of structural, thermochemical, and spectroscopic properties of chemical compounds is critical for the advancements of not only basic science, but also in applications needed for the growth and health of the U.S. economy. This dissertation includes new ab initio composite approaches to predict accurate energetics of lanthanide-containing compounds including relativistic effects, and optimization of parameters for semi-empirical methods for transitio…
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Date:
December 2015
Creator:
Peterson, Charles Campbell
Partner:
UNT Libraries