Quantum Chemistry Calculations of Energetic and Spectroscopic Properties of p- and f-Block Molecules
Description:
Quantum chemical methods have been used to model a variety of p- and f-block chemical species to gain insight about their energetic and spectroscopic properties. As well, the studies have provided understanding about the utility of the quantum mechanical approaches employed for the third-row and lanthanide species. The multireference ab initio correlation consistent Composite Approach (MR-ccCA) was utilized to predict dissociation energies for main group third-row molecular species, achieving…
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Date:
August 2016
Creator:
South, Christopher James
Partner:
UNT Libraries