Abstract

Since the establishment of the Local Vibrational Mode Theory and the Unified Reaction Valley Approach (URVA), these two research pillars have been pushed forward in the CATCO group and played an important role in (i) characterizing the chemical bonds in molecules and (ii) molecular chemical reactions. This dissertation elaborates my contributions to the Local Vibrational Mode Theory and the Unified Reaction Valley Approach (URVA).

We have applied the Local Vibrational Mode Theory to hydrogen bonding in liquid water and proposed an explanation for the Mpemba effect. We explored and discovered new directions of applying local vibrational modes majorly in characterizing substituent effect. We have extended the local vibrational mode idea, developing intrinsically comparable normal vibrational modes.

My major contribution to the Unified Reaction Valley Approach has been the coding of a standalone URVA analysis program, which is easy to use and maintain and independent of the software used to create the input data. This program will be published in the future as an open-source tool helping chemists to understand chemical reactions in all details.

Degree Date

Spring 5-19-2018

Document Type

Dissertation

Department

Chemistry

Advisor

Elfi Kraka

Subject Categories

Theoretical Chemistry

Number of Pages

197

Format

.pdf

Creative Commons License

Creative Commons Attribution-Noncommercial 4.0 License
This work is licensed under a Creative Commons Attribution-Noncommercial 4.0 License

ETD.pdf (174 kB)
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Available for download on Sunday, May 19, 2019

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