Computational Investigations into Astrochemical Inorganic Oxides, Ammonia Borane, and Genetic Algorithms

Author

E. Michael ValenciaFollow

Date of Award

Spring 5-8-2022

Document Type

Undergraduate Thesis

Department

Chemistry and Biochemistry

First Advisor

Ryan Fortenberry

Second Advisor

Eden Tanner

Third Advisor

Pankaj Pandey

Relational Format

Dissertation/Thesis

Abstract

The formulations of quantum mechanics in the early 1900s were exciting theoretical discoveries, but were not practical to apply until the advent of computers and the subsequent computational methods in 1951. With the introduction of tractable simplifications, procedures such as Hartree-Fock allowed for determination of properties of non-trivial systems. Presently, huge leads of computational power have allowed for extremely precise, quantitative work that can be applied to the human body, synthesis, or even astrochemical processes. This thesis presents works concerning 1) the history of quantum mechanics; 2) a brief primer on computational chemistry and its methods; 3) inorganic oxides in space that may be important for planetary formation; 4) an elusive molecule computed via a new method; and finally 5) a new method for determining the spectroscopic data of molecules from experimental data utilizing the principles of Darwin.

Recommended Citation

Valencia, E. Michael, "Computational Investigations into Astrochemical Inorganic Oxides, Ammonia Borane, and Genetic Algorithms" (2022). Honors Theses. 2678.
https://egrove.olemiss.edu/hon_thesis/2678

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