Date of Award

2001

Document Type

Thesis

Degree Name

Bachelors

Department

Natural Sciences

First Advisor

McDonald, Patrick

Keywords

Quantum Chemistry, Atomic Physics, Methyl Transfer

Area of Concentration

Physics

Abstract

Quantum chemistry is the application of the methods of quantum physics to chemical systems. In particular, the electronic state of a molecule must be described by quantum mechanics for any hope of accuracy. The difficulties inherent in such a description necessitate elaborate approximation schemes. The amount of calculation required to employ such approximation schemes requires the use of digital computers, and a balance between accuracy and computational speed must be maintained. In Part I, a review of the areas of quantum mechanics necessary to understand these approximation schemes is presented. The simplest approximation scheme used today, the Hartree-Fock Self-Consistent Field method, is then covered in detail. In Part II, the method is extended to the description of chemically reacting systems. A brief discussion of more accurate approximation methods follows. Several methods of quantum chemistry are then applied in a study of Methyl-transfer SN2 reactions of the type F- + CH3X -> FCH3 + X- for X = F, Cl, CN, OH, SH, NH2, and PH2. The Hartree-Fock Self-Consistent Field method is used to describe these systems along with six higher levels of theory. A discussion of the theoretical and chemical trends observed in these reactions is presented last.

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The author has granted New College of Florida the nonexclusive right to archive, make accessible, and distribute for educational purposes this work in whole or in part in all forms of media, now or hereafter known. The copyright of this work remains with the author.

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