Quantum Chemistry, and Eclectic Mix: From Silicon Carbide to Size Consistency

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Chemistry is a field of great breadth and variety. It is this diversity that makes for both an interesting and challenging field. My interests have spanned three major areas of theoretical chemistry: applications, method development, and method evaluation. The topics presented in this thesis are as follows: (1) a multi-reference study of the geometries and relative energies of four atom silicon carbide clusters in the gas phase; (2) the reaction of acetylene on the Si(100)-(2x1) surface; (3) an improvement to the Effective Fragment Potential (EFP) solvent model to enable the study of reactions in both aqueous and nonaqueous solution; and ... continued below

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2799 Kilobytes pages

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Rintelman, Jamie Marie December 19, 2004.

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This thesis or dissertation is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 65 times , with 7 in the last month . More information about this document can be viewed below.

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Description

Chemistry is a field of great breadth and variety. It is this diversity that makes for both an interesting and challenging field. My interests have spanned three major areas of theoretical chemistry: applications, method development, and method evaluation. The topics presented in this thesis are as follows: (1) a multi-reference study of the geometries and relative energies of four atom silicon carbide clusters in the gas phase; (2) the reaction of acetylene on the Si(100)-(2x1) surface; (3) an improvement to the Effective Fragment Potential (EFP) solvent model to enable the study of reactions in both aqueous and nonaqueous solution; and (4) an evaluation of the size consistency of Multireference Perturbation Theory (MRPT). In the following section, the author briefly discusses two topics central to, and present throughout, this thesis: Multi-reference methods and Quantum Mechanics/Molecular Mechanics (QM/MM) methods.

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2799 Kilobytes pages

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OSTI as DE00835379

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  • Other Information: PBD: 19 Dec 2004

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  • Report No.: IS-T 1948
  • Grant Number: W-7405-Eng-82
  • Office of Scientific & Technical Information Report Number: 835379
  • Archival Resource Key: ark:/67531/metadc780905

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

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  • December 19, 2004

Added to The UNT Digital Library

  • Dec. 3, 2015, 9:30 a.m.

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  • Jan. 9, 2018, 9:53 a.m.

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Rintelman, Jamie Marie. Quantum Chemistry, and Eclectic Mix: From Silicon Carbide to Size Consistency, thesis or dissertation, December 19, 2004; Ames, Iowa. (digital.library.unt.edu/ark:/67531/metadc780905/: accessed October 22, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.