A Model for Computational Undergraduate Research Using Molecular Orbital Theory and a Low-Cost Unix Workstation
School of Education
Doctor of Education (EdD)
John J Pantana
Primary Subject Area
Education, General; Education, Mathematics; Education, Technology
Dinsmore, David Raymond, "A Model for Computational Undergraduate Research Using Molecular Orbital Theory and a Low-Cost Unix Workstation" (2004). Doctoral Dissertations and Projects. 224.
This research study used current molecular orbital theory and UNIX desktop computer workstations running the PSI suite of programs developed by Dr F. Schaefer group of the Center for Computational Quantum Chemistry at the University of Georgia to investigate the structures and characteristics of several hypothetical hydrogen-lithium compounds. The researcher, a physics professor with no background in computational quantum chemistry, and very limited chemistry background, experienced this project much like an upper-level undergraduate science or mathematics major. Approaching the research experience from the perspective of an undergraduate research student, the researcher was able to gain unique insight into the undergraduate research process. This experience helped define an appropriate framework for computational research that can enhance the academic program for science education at smaller, liberal arts institutions. The use of high-speed, relatively inexpensive, desktop computer systems affords a science faculty with a means to produce an undergraduate research program in theoretical computational research comparable to research done at graduate institutions.
The model described in this study draws from the lessons learned in the preparation for and conduct of the computational research, review of feedback from former researchers doing computational quantum chemistry at the undergraduate level, and examination of current literature on the role of research in undergraduate education.
Computational results of this study verify the optimal structures for Li3H and Li3H2 and identify the vibrational frequencies for both molecules. The research model details the stages of an effective undergraduate research experience, the cognitive skills needed for this type of research, and the benefits of computational research for the student, academic department and the institution. Finally, the research model describes the key components of an effective undergraduate research program: institutional support, department and faculty support, facilities and equipment, and a well-structured program