Quantum Chemistry, and Eclectic Mix: From Silicon Carbide to Size Consistency
- Iowa State Univ., Ames, IA (United States)
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.
- Research Organization:
- Ames Lab., Ames, IA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- W-7405-Eng-82
- OSTI ID:
- 835379
- Report Number(s):
- IS-T 1948; TRN: US200501%%263
- Resource Relation:
- Other Information: PBD: 19 Dec 2004
- Country of Publication:
- United States
- Language:
- English
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