Research: Science and Education
REDUCE: A Program for Reducing Reducible Representations*
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James F. O’Brien** Department of Chemistry, Southwest Missouri State University, Springfield, MO 65804 Bruno F. Schmidt Department of Computer Science, Southwest Missouri State University, Springfield, MO 65804
The treatment of symmetry continues to grow in the undergraduate curriculum. Textbooks in physical and inorganic chemistry now treat the subject in considerable detail. Application of symmetry principles to vibrational analysis and to the determination of hybrid orbitals requires the use of the “reduction formula”. The tedious arithmetic involved in applying the reduction formula to reducible representations is best done by a computer. While a spreadsheet may be used with effectiveness (1), the program described in this paper is much more convenient. REDUCE has 27 character tables in its data base. In
addition it will do vibrational analysis on the linear point groups D∞h and C∞v following the approach of McGinn (2). It will reduce any reducible representation into the irreducible representations that comprise it. Three options that arise most commonly are presented to the user: All Vibrations, Specific Vibrations, and Hybrid Orbitals. Literature Cited 1. Condren, S M. J. Chem. Educ. 1994, 71, 486–488. 2. McGinn, C. J. J. Chem. Educ. 1982, 59, 813.
W Supplementary materials for this article are available on JCE Online at http://jchemed.chem.wisc.edu/Journal/issues/1998/ Oct/abs1338.html.
*Presented at 24th Midwest Regional Meeting of the American Chemical Society, St. Louis, MO, 1989. O’Brien, J. F.; Schmidt, B. F. Paper 103. **Corresponding author.
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Journal of Chemical Education • Vol. 75 No. 10 October 1998 • JChemEd.chem.wisc.edu
