Quantum Chemistry, and Eclectic Mix: From Silicon Carbide to Size Consistency
Abstract
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.
- Authors:
-
- Iowa State Univ., Ames, IA (United States)
- Publication Date:
- Research Org.:
- Ames Lab., Ames, IA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 835379
- Report Number(s):
- IS-T 1948
TRN: US200501%%263
- DOE Contract Number:
- W-7405-Eng-82
- Resource Type:
- Thesis/Dissertation
- Resource Relation:
- Other Information: PBD: 19 Dec 2004
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACETYLENE; ATOMS; CHEMISTRY; EVALUATION; PERTURBATION THEORY; SILICON CARBIDES; SOLVENTS
Citation Formats
Rintelman, Jamie Marie. Quantum Chemistry, and Eclectic Mix: From Silicon Carbide to Size Consistency. United States: N. p., 2004.
Web. doi:10.2172/835379.
Rintelman, Jamie Marie. Quantum Chemistry, and Eclectic Mix: From Silicon Carbide to Size Consistency. United States. https://doi.org/10.2172/835379
Rintelman, Jamie Marie. 2004.
"Quantum Chemistry, and Eclectic Mix: From Silicon Carbide to Size Consistency". United States. https://doi.org/10.2172/835379. https://www.osti.gov/servlets/purl/835379.
@article{osti_835379,
title = {Quantum Chemistry, and Eclectic Mix: From Silicon Carbide to Size Consistency},
author = {Rintelman, Jamie Marie},
abstractNote = {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.},
doi = {10.2172/835379},
url = {https://www.osti.gov/biblio/835379},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun Dec 19 00:00:00 EST 2004},
month = {Sun Dec 19 00:00:00 EST 2004}
}