The Inversion Potential of Ammonia: An Intrinsic Reaction Coordinate Calculation for Student Investigation.

• Autores: Arthur M. Halpern, Eric D. Glendening, B.R. Ramachandran
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 84, Nº 6, 2007, págs. 1067-1072
• Idioma: inglés
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• Resumen

  • 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.