Computational Studies of Chemical Reactions: The HNC-HCN and CH_3NC-CH_3CN Isomerizations

摘要

Advances in computational techniques and the increasing accessibility of these methods to nonspecialists have opened new vistas in undergraduate education.Thus it is now possible for students to explore the application of computational chemistry to molecular structure and spectroscopy and chemical reactivity and dynamics.Although these activities are optimally coupled with formal coursework in computational chemistry or quantum chemistry,it is nevertheless possible for students to become engaged in special projects in order for them to gain new insights into both the capability of computational chemistry techniques,as well as the nature of chemical reactivity and dynamics.