A set of exercises for use in a typical physical chemistry laboratory course are described, modeling the unimolecular dissociation of the ethyl radical to form ethylene and atomic hydrogen. Students analyze the computational results both qualitatively and quantitatively. Qualitative structural changes are compared to approximate predicted values…

VSEPR is a topic that is commonly taught in undergraduate chemistry courses. The readily available Web-based program WebMO, in conjunction with the computational chemistry programs MOPAC and GAMESS, is used to quantitatively test a wide range of predictions of VSEPR. These predictions refer to the point group of the molecule, including the…

Using readily available computational applications and resources, students can construct a high-level ab initio potential energy surface (PES) for the argon dimer. From this information, they can obtain detailed molecular constants of the dimer, including its dissociation energy, which compare well with experimental determinations. Using both…