Hiking the valleys of quatum chemistry

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This thesis is concerned with both the application and the extension of quantum chemical methods. Each chapter of the thesis represents a paper that has been published in or will be submitted to a scientific journal. The first three chapters of this thesis describe contributions made to chemistry through the use of quantum chemical methods, while the final two chapters illustrate the development of new methods. Chapter 2 and Chapter 3 characterize a study of the electronic structure and magnetic properties of homodinuclear titanium(III) complexes, in order to determine trends related to their potential use as molecular magnets. Chapter 2 ... continued below

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5805 Kb

Creation Information

Aikens, Christine Marie August 1, 2005.

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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. More information about this document can be viewed below.

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  • Ames Laboratory
    Publisher Info: AMES (Ames Laboratory (AMES), Ames, IA)
    Place of Publication: Ames, Iowa

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Description

This thesis is concerned with both the application and the extension of quantum chemical methods. Each chapter of the thesis represents a paper that has been published in or will be submitted to a scientific journal. The first three chapters of this thesis describe contributions made to chemistry through the use of quantum chemical methods, while the final two chapters illustrate the development of new methods. Chapter 2 and Chapter 3 characterize a study of the electronic structure and magnetic properties of homodinuclear titanium(III) complexes, in order to determine trends related to their potential use as molecular magnets. Chapter 2 focuses on hydride and halide bridging and terminal ligands, while Chapter 3 explores bridging ligands from other groups in the periodic table. Chapter 4 portrays a study of the solvation of glycine. Microsolvation and continuum solvation approaches are investigated in order to study the structures of small glycine-water clusters and determine the energy difference between the zwitterionic and nonionized forms of glycine, the simplest amino acid. Chapters 5 and 6 describe the implementation of analytic gradients, which are required for efficient molecular geometry optimizations, for two open-shell second-order perturbation theory methods. Chapter 5 discusses gradients for unrestricted Moeller-Plesset perturbation theory, and Chapter 6 describes gradients for Z-averaged perturbation theory.

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5805 Kb

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Identifier

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  • Report No.: IS-T 2157
  • Grant Number: W-7405-ENG-82
  • Office of Scientific & Technical Information Report Number: 850070
  • Archival Resource Key: ark:/67531/metadc783352

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Office of Scientific & Technical Information Technical Reports

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  • August 1, 2005

Added to The UNT Digital Library

  • Dec. 3, 2015, 9:30 a.m.

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  • Nov. 3, 2016, 11:37 a.m.

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Aikens, Christine Marie. Hiking the valleys of quatum chemistry, thesis or dissertation, August 1, 2005; Ames, Iowa. (digital.library.unt.edu/ark:/67531/metadc783352/: accessed August 21, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.