Introductory molecular orbital theory: An honors general chemistry computational lab as implemented using three-dimensional modeling software

摘要

In this study, a computational molecular orbital theory experiment was implemented in a first-semester honors general chemistry course. Students used the GAMESS (General Atomic and Molecular Electronic Structure System) quantum mechanical software (as implemented in ChemBio3D) to optimize the geometry for various small molecules. Extended Hückel calculations were also performed using ChemBio3D, and the results were then used to develop molecular orbital theory descriptions of the bonding. Both quantitative (posttest results) and qualitative (online student evaluations) data were used in the assessment of student learning.