Spreadsheet Methods for Point Group Theoretical Calculations

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William F. Coleman

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Wellesley College Wellesley, MA 02481

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Randall J. Wildman University of Wisconsin–Madison Madison, WI 53715

Spreadsheet Methods for Point Group Theoretical Calculations Edward Vitz, Department of Chemistry, Kutztown University of Pennsylvania, Kutztown, PA 19530

This WebWare submission includes a Microsoft Excel 2000 workbook designed to facilitate group theoretical calculations, and an article explaining several examples of how the templates might be used in a typical upper-level undergraduate, or graduate-level course. The Excel workbook contains about 30 templates, including a set of the 12 character tables most commonly used for chemical applications, and a set of templates illustrating typical

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calculations based on the character tables. Included are examples of spreadsheet calculations to demonstrate orthogonality, to determine the symmetry of vibrational/ rotational modes, and to determine the central atom orbitals appropriate for bonding in complexes of various molecular geometries. Also included is a template that demonstrates how spreadsheet matrix operations can be used to demonstrate closure of group operations. Some of the problems are keyed to those in popular texts, but all are compatible with virtually any text on group theory. The Excel templates provide projectable character tables that are useful to lecturers with classrooms equipped for computer projection. Projected Excel character tables allow teachers to graphically demonstrate group theoretical calculations in a manner that should ease and enhance student learning.

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Journal of Chemical Education • Vol. 79 No. 7 July 2002 • JChemEd.chem.wisc.edu