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  Home > JCE Print > Journal of Chemical Education > Issues > 2007  > June  >
Information • Textbooks • Media • Resources
Molecular Modeling Exercises and Experiments
The Inversion Potential of Ammonia: An Intrinsic Reaction Coordinate Calculation for Student Investigation
Arthur M. Halpern, B. R. Ramachandran, and Eric D. Glendening
Department of Chemistry, Indiana State University, Terre Haute, IN 47809
Cover
June 2007
Vol. 84 No. 6
p. 1067
Abstract
A computational–experimental project is described in which upper-level students construct the double minimum inversion potential for NH3 from intrinsic reaction coordinate (IRC) calculations using ab initio methods (MP2/cc-pVTZ). They use this potential to obtain the inversion eigenvalues from which they can predict the frequencies of the split inversion mode transitions and make comparisons with experimental results. In an experimental component they acquire the IR spectrum of NH3 vapor in the 900–1000 cm-1 region. The results obtained from the calculation are used to estimate the rates of inversion from both tunneling and thermal processes. Suggestions for extensions of this project to other compounds are provided.
Supplement
The input files needed to perform these calculations using Gaussian 03 for Windows as well as the operational procedures used to construct the complete IRC potential are available.
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Citation
Halpern, Arthur M.; Ramachandran, B. R.; Glendening, Eric D. J. Chem. Educ. 2007, 84, 1067.
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Keywords
Computational Chemistry; Computer-Based Learning; Graduate Education / Research; Molecular Modeling; Molecular Properties / Structure; Physical Chemistry; Quantum Chemistry; Upper-Division Undergraduate
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History
Created:
Last Updated:
4/24/2007
5/3/2007
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