In this article, we describe a fully computational laboratory
exercise
that results in an increase of students’ understanding of what
quantum chemical geometry optimization calculations are doing to find
minimum energy structures. This laboratory exercise was conducted
several times over multiple years at a small private undergraduate
institution, St. Bonaventure University. Through this experiment,
physical chemistry undergraduate students are exposed to chemical
problems for which computations provide a necessary supplement to
chemical intuition, thus cementing the importance of computational
work in contemporary chemistry. Students apply their understanding
of geometry optimizations to problems of complex 3-D molecular structures
that stretch their intuition, including the geometries and isomers
of closo-carboranes and of the hexamer of the cocatalyst
methylaluminoxane. Students are also exposed to vibrational frequency
calculations as a diagnostic tool for determining whether structures
represent energetic minima or transition states, and they are exposed
to the vibrational zero-point energy correction.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.