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Information • Textbooks • Media • Resources
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Computer Bulletin Board
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Cl2O4 in the Stratosphere: A Collaborative Computational Physical Chemistry Project
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David M. Whisnant
Department of Chemistry, Wofford College, Spartanburg, SC 29303-3663
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
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December 2000
Vol. 77 No. 12
p. 1648
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| Abstract |
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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.
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| Supplement |
Supplemental material for this article includes notes for the instructor, an example of a report written by a student, and detailed instructions for running Gaussian 94W and 98W for Windows.
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 Contents |
JCE2000p1648W.doc (Microsoft Word 97, Macintosh)
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| More Information |
Citation |
Whisnant, David M.; Lever, Lisa S.; Howe, Jerry J. J. Chem. Educ. 2000 77 1648.
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Keywords |
Collaborative / Cooperative Learning; Computational Chemistry; Environmental Chemistry; Inorganic Chemistry; Physical Chemistry; Quantum Chemistry
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History |
Created:
Last Updated: |
November 3, 2000
August 31, 2005
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December
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