Dr. Janet Anderson

Department of Chemistry
Union College
Schenectady, NY 12308
andersoj@unvax.union.edu

Integration of Computational Chemistry and Mathematica into Quantum Chemistry

Over the past five years, I have been using Mathematica and computational chemistry programs as integral parts of Chemistry 152, the second term of Physical Chemistry which is an undergraduate course taken mostly by chemistry majors at Union College. As a computational chemist, I use these programs as tools in my research, so I would like the chemistry students at Union to become familiar with these tools and use them in other courses and in their undergraduate research. This term's class of physical chemistry students have been assigned five graded homework problems using Mathematica, have done two laboratory projects in computational chemistry, and have also done a third computational assignment as a supplement to another laboratory project. In addition, I have prepared a number of Mathematica notebooks for classroom use to illustrate topics in the lecture part of the course. Questions pertaining to graded Mathematica assignments are included on hour exams. At the end of the term (June 7, 1996), I will ask the class to evaluate the impact Mathematica, Spartan, and CAChe have had on their understanding and interest in quantum chemistry.

Thomas L. Marchioro II
uces_info@krellinst.org
17 July, 1997