Project Overview
Applications of Density Functional Theory to Inorganic Reaction Mechanisms
Department(s)
Chemistry
Abstract
The primary goal of these projects is to learn modern computational chemistry techniques and apply them to the understanding of reaction mechanism in inorganic chemistry. This involves mapping out Stationary points (intermediates) and first-degree saddle points (transition states) on the 3N-6 dimensional potential energy surface for a given chemical reaction. These results will be used to find the lowest energy pathways from reactants to products and results will be compared directly with structural and kinetic data from experimental collaborators outside of Colgate.
Colgate Undergraduate students will perform 100% of this research with faculty oversight. The tasks will include:
- Learning how to efficiently and accurately apply Quantum Mechanics based techniques to chemical problems with the application of Density Functional Theory as implemented by Gaussian16
- Developing a working ability with the Linux operating system
- Working with Colgate’s state-of-the art high-performance computer cluster, Turing
- Learning Quantum Chemistry above and beyond what is offered in courses at this level
Specifics of individual projects vary from fundamental understanding of bonding and structure in molecules of interest to applications in areas of alternative energy and the environment either directly through alternative fuels, waste reduction, and cleanup efforts, or indirectly with the development of more efficient chemical processes in terms of energy used, hazardous conditions applied, and waste produced.
Student Qualifications
Positions for several students of various levels of experience are possible. Completion of Chem 212 and Chem 333/334 are ideal for a deep understanding of the methods employed but simple understanding of mechanism and structure from 263/264 will likely prove more valuable on a day-to-day basis.
Number of Student Researchers
2 students
Project Length
10 weeks
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