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 transition metals. Studies of properties and energetics of chemical compounds through various computational methods are also the focus of this research, including the C-O bond cleavage of dimethyl ether by transition metal ions, the study of ... continued below

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xv, 425 pages : illustrations (chiefly color)

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Peterson, Charles Campbell December 2015.

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This dissertation is part of the collection entitled: UNT Theses and Dissertations and was provided by UNT Libraries to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 139 times , with 7 in the last month . More information about this dissertation can be viewed below.

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  • Peterson, Charles Campbell

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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 transition metals. Studies of properties and energetics of chemical compounds through various computational methods are also the focus of this research, including the C-O bond cleavage of dimethyl ether by transition metal ions, the study of thermochemical and structural properties of small silicon containing compounds with the Multi-Reference correlation consistent Composite Approach, the development of a composite method for heavy element systems, spectroscopic of compounds containing noble gases and metals (ArxZn and ArxAg+ where x = 1, 2), and the effects due to Basis Set Superposition Error (BSSE) on these van der Waals complexes.

Physical Description

xv, 425 pages : illustrations (chiefly color)

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UNT Theses and Dissertations

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  • December 2015

Added to The UNT Digital Library

  • March 20, 2016, 10:34 a.m.

Description Last Updated

  • June 5, 2017, 10:18 a.m.

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Citations, Rights, Re-Use

Peterson, Charles Campbell. Accurate Energetics Across the Periodic Table Via Quantum Chemistry, dissertation, December 2015; Denton, Texas. (digital.library.unt.edu/ark:/67531/metadc822822/: accessed September 22, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; .