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Cl2O4 in the Stratosphere: A Collaborative Computational Physical Chemistry Project

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Lisa S. Lever

Department of Chemistry, University of South Carolina Spartanburg, Spartanburg, SC 29302

Jerry J. Howe

Department of Chemistry, Converse College, Spartanburg, SC 29303

David M. Whisnant

Department of Chemistry, Wofford College, Spartanburg, SC 29303-3663

J. Chem. Educ., 2000, 77 (12), p 1648

DOI: 10.1021/ed077p1648

Publication Date (Web): December 1, 2000

Abstract

Computational software is moving into the chemistry mainstream and should be introduced into the undergraduate curriculum. This paper describes a collaborative computational project involving the implications of Cl₂O₄ for the stratospheric degradation of ozone. The project would be appropriate for physical chemistry, advanced inorganic chemistry, and an upper-level integrated laboratory or environmental chemistry course. After an initial WWW search for information on stratospheric ozone, students use group theory, IR and Raman spectra data from the literature, and formal charges to determine the most likely structure of Cl₂O₄. They then use pooled results of RHF calculations with different basis sets to study the effect of changing basis sets on ab initio calculations of the structure of this molecule. In the next phase of the project, the students pool results of MP2/6-31G(d) level calculations to predict the spontaneity of a possible ozone-destroying reaction. In the last phase, they engage in an online discussion of the kinetics of a potential mechanism for which this reaction is one step. Calculations in this project were done with Gaussian 98W on 266- and 450-MHz Pentium II PCs. Communication during the project was primarily by electronic mail and the WWW.