Electronic Theses and Dissertations

Date

2023

Document Type

Dissertation

Degree Name

Doctor of Philosophy

Department

Chemistry

Committee Chair

Henry Kurtz

Committee Member

Henry A. Kurtz

Committee Member

William A. Alexander

Committee Member

Abby L. Parrill-Baker

Committee Member

Yongmei Wang

Committee Member

Qianyi Cheng

Abstract

The aim of this thesis is to develop and refine an interacting segment model (ISM) for the accurate computational calculation of molecular electrical response properties. Traditional ab-initio quantum mechanical methods require a tremendous amount of computational resources to calculate these properties for larger molecular systems, rendering them infeasible for larger molecules. This ISM looks to address this issue, serving as a method that allows for accurate and timely calculation of properties of interest. It is found that the fits for both dipole moment and isotropic polarizability yield fantastic results when optimized against a set of ‘test molecules’, yielding errors of often less than 1 percent. Conversely, transferability of segments from one system to another produces errors that range from 1 percent to over one-hundred thousand percent. It is possible that this enormous variance in error may be because each segment is represented by a point-dipole in space, whereas higher-order poles may be a more realistic representation. The significance of this study is that it informs our theoretical understanding of interacting segment models and their ability to accurately replicate traditional quantum mechanical methods on a broader and more universal molecular scale.

Comments

Data is provided by the student

Library Comment

Dissertation or thesis originally submitted to ProQuest.

Notes

Open Access

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