Using symbolic software in the chemistry curriculum depends on the readiness of the students and the availability of useful documents. For first-year physical chemistry students who have no prior programming experience, a stepwise approach using templates fosters mastery of chemistry concepts and promotes software skill development. More complex concepts in more sophisticated templates challenge advanced students. Well-crafted documents also can move portions of the curriculum out of the classroom or provide enrichment beyond what is in the traditional curriculum. This month we present two such documents.

Kinetics by eBook

ABC Kinetics by J. A. Carrazana Garcia is an eBook collection of Mathcad worksheets that can be used in the traditional undergraduate physical chemistry curriculum. Students will need some introduction to chemical kinetics concepts and some familiarity with Mathcad before using the eBook. If undergraduate students are expected to use the materials independently or in small groups, the instructor may want to provide guidance for the more difficult derivations.

The goal of the ABC Kinetics eBook is to provide a systematic and interactive study of the kinetics of the ABC system. Starting from the analytic solutions to the first-order irreversible ABC system the author develops expressions for the velocity and initial rates for the component species. The global variable definitions permit students to explore other values for the parameters in the rate expressions and observe changes that appear in kinetics plots. The situation where k1 = k2 is treated by more general expressions that avoid division by zero. Several alternative ABC schemes are left for the students to explore on their own. These can be used as independent projects for determining student mastery of kinetics concepts and Mathcad techniques. The table of contents provides links directly to any part of the eBook and definitions of the symbols used. Embedded links ease navigation throughout the eBook. ABC Kinetics is an excellent package of Mathcad worksheets with a well-conceived organization. Each section of the eBook contains specific references for further study and several exercises for challenging students. The eBook requires Mathcad7 or Mathcad2001i.

Band Structure Basics

Introduction to Basic Terms of Band Structures, by Meyer, Glaus, and Calzaferri, is geared to the advanced undergraduate or graduate students studying solid-state physical chemistry. Before using this document students should have mastered the basic terms and concepts of quantum chemistry. They will need moderate skill with Mathcad and know about the ZDO approximation, Bravais lattices, and reciprocal lattices. The last two are reviewed briefly in the document. This Mathcad worksheet could stand alone as an excellent special topics course for study at the undergraduate or graduate level.

The Band Structure document provides students with an opportunity to study the basic concepts of translational symmetry, crystal orbitals, Bloch functions, wave vectors, the Peierls distortion, density of states, crystal orbital overlap population, and Brillouin zones. The document utilizes the hyperlink capabilities of Mathcad by providing links to supplementary information. This avoids lengthy stretches of tangential information that would distract the reader from the flow of the main discussion in each section of the worksheet. The authors provide a complete index using hyperlinks from which each section of the document can be reached and at the end of each page a HOME link returns one to the table of contents. Double clicking opens both the table of contents links and supplementary links. The document contains many student exercises and provides key references for further work. The Band Structures document requires Mathcad 2001i or higher.

The ABC Kinetics eBook and the Introduction to Basic Terms of Band Structures are excellent examples of how symbolic mathematics software can be constructed. Both make optimal use of the hyperlink feature of Mathcad.