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The Inversion Potential of Ammonia: An Intrinsic Reaction Coordinate Calculation for Student Investigation
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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.
Keywords (Audience):
Graduate Education / ResearchKeywords (Domain):
Physical ChemistryKeywords (Feature):
Molecular Modeling Exercises and ExperimentsKeywords (Pedagogy):
Computer-Based LearningKeywords (Subject):
Computational ChemistryCiting Articles
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This article has been cited by 3 ACS Journal articles (3 most recent appear below).
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Charles J. Marzzacco and J. Clayton BaumJournal of Chemical Education2011 88 (12), 1667-1671A density functional theory computational chemistry exercise on the structure and vibrational spectrum of the carbene hydroxymethylene is presented. The potential energy curve for the decomposition reaction of the carbene to formaldehyde and the geometry ...
Integrating Computational Chemistry into the Physical Chemistry Curriculum
Lewis E. Johnson and Thomas EngelJournal of Chemical Education2011 88 (5), 569-573Integrating Computational Chemistry into the Physical Chemistry Curriculum
Lewis E. Johnson and Thomas EngelJournal of Chemical Education2011 88 (5), 569-573Relatively few undergraduate physical chemistry programs integrate molecular modeling into their quantum mechanics curriculum owing to concerns about limited access to computational facilities, the cost of software, and concerns about increasing the ...
Analytical Potential Energy Surface and Kinetics of the NH3 + H → NH2 + H2 Hydrogen Abstraction and the Ammonia Inversion Reactions
J. Espinosa-Garcia and J. C. CorchadoThe Journal of Physical Chemistry A2010 114 (12), 4455-4463Analytical Potential Energy Surface and Kinetics of the NH3 + H → NH2 + H2 Hydrogen Abstraction and the Ammonia Inversion Reactions
J. Espinosa-Garcia and J. C. CorchadoThe Journal of Physical Chemistry A2010 114 (12), 4455-4463Based on accurate electronic structure calculations, a new analytical potential energy surface (PES) was fitted to simultaneously describe the hydrogen abstraction reaction from ammonia by a hydrogen atom, and the ammonia inversion. Using a wide spectrum ...
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- Received: August 03, 2009
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