Physical chemistry is a sub-discipline of chemistry that focuses on the study of matter at the molecular and atomic level. Since physical chemistry provides foundational knowledge necessary to explain concepts ranging from atomic to molecular structure, chemical reactions and dynamics, to spectroscopy properties of chemical and biochemical systems, it has deeper connections to all other sub-fields of chemistry. Therefore, it is imperative for undergraduate students within chemical science baccalaureate degree programs have a comprehensive understanding of physical chemistry concepts. However, many students taking physical chemistry at an undergraduate level often cannot see its inherent connections to other chemistry sub-disciplines. This is because they are overwhelmed not only by the complexity, and often abstractness, of the concepts but also due by the strong mathematics foundations necessary to understand these concepts. Thus, the goal of this project was to exploit the power of computational chemistry to establish connections between the physical chemistry concepts covered in lecture to the chemical systems and their properties that students encountered in other chemistry courses at Bridgewater State University (BSU). More specifically, computational experiments developed as a part of the work presented in this thesis will be incorporated into the Physical Chemistry II (CHEM 382) laboratory curriculum starting in the spring 2020 semester. An added advantage of this work is that the chemistry undergraduates at BSU will gain hands-on experiences in the rapidly growing field of computational chemistry. Work done towards this thesis involved creating computational files for thirteen molecules. Specifically, three types of computational files namely input, job and output files were successfully created for each of the four molecules studied in an experiment on photoelectron spectroscopy, and for each of the nine molecules used for an experiment on one-dimensional particle-in-a-box.
Dr. Saritha Nellutla, Thesis Advisor
Dr. Steven Haefner, Committee Member
Dr. Taryn Palluccio, Committee Member
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Original document was submitted as an Honors Program requirement. Copyright is held by the author.
Hess, Erica. (2019). Implementation of Computational Chemistry as part of the Physical Chemistry Curriculum. In BSU Honors Program Theses and Projects. Item 376. Available at: https://vc.bridgew.edu/honors_proj/376
Copyright © 2019 Erica Hess