Software for Teaching and Using Numerical
Methods in Physical Chemistry

Sidney H. Young
Jeffry D. Madura
Department of Chemistry
University of South Alabama

Frank Rioux
Department of Chemistry
Saint John's University
College of Saint Benedict


Physical chemistry is the first course in the chemistry curriculum that extensively uses numerical methods to calculate quantities of physical and chemical interest from measurable data. The complexity of the quantitative aspect of the course is demonstrated by the technical prerequisites for the course: one year each of calculus and physics. However, there seems to be a gap in the chemistry curriculum, in particular, with respect to a course that addresses the introduction and application of numerical methods as used in chemistry. Current physical chemistry courses do no address this issue satisfactorily. Popular texts present problems involving numberical methods but do not give sufficient background material for students to apply these methods, perhaps assuming that they have been introduced to them in other courses. The purpose of this chapter is to outline the teaching of numerical methods within the physical chemistry sequence using widely available software packages.

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