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Title: 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:
 [1]
  1. 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}
}

Thesis/Dissertation:
Other availability
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