A Study of Molecular Processes in
Calcium Clusters, Sarin, and Calcium Carbonate Clusters
by
Jeffrey W. Mirick, PhD
May 2002
Table of Contents
Abstract
Chapter 1: Introduction
Chapter 2: Theory
- 2.1 Born-Oppenheimer Approximation
- 2.2 Hartree-Fock Approximation
- 2.3 Basis Sets
- 2.4 Density Functional Theory
- 2.5 Density Functional Hybrids
- 2.6 Nudged Elastic Band Method
- 2.7 Non-linear Least Square Fit and Optimization
Chapter 3: Calcium Clusters
- 3.1 Background
- 3.2 Computational Methods
- 3.3 Calcium Atom and Dimer
- 2.1 3.3.1 Ionization Potential
- 3.3.2 Dissociation Energy
- 3.4 Calcium Clusters
- 2.2 3.4.1 Stable Isomers
- 2.3 3.4.2 Transition Structures
- 2.4 3.4.3 Energetics and Vibrational Frequencies
- 2.5 3.4.4 Thermodynamic Properties and Structural Transitions
- 3.5 Conclusion
Chapter 4: The Degradation of Sarin
- 4.1 Motivation 63
- 4.2 Hydrolysis of GB: A Density Functional Study
- 4.2 The Vibrational Modes of GB and IMPA
- 4.4 Reaction of GB with OH: A Hartree-Fock Study
- 4.5 The Various Reaction Elements of GB with OH
- 4.6 Conclusion
Chapter 5: Calcium Carbonate Clusters
- 5.1 Introduction
- 5.2 Rigid Ion Model Potential
- 5.3 The Structure and Energetics of Calcite Obtained with DFT
- 5.4 Improved RIM Potential Parameters
- 5.5 The Annealing Method Applied to CaCO3 Clusters
- 5.6 Diffusion Mechanism in CaCO3 Clusters
- 5.9 Conclusion
Chapter 6: Summary and C++ Routines
Bibliography and Curriculum Vitae
Last modified: October 10, 2003
by Jeff Mirick
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