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Extending the Diatomic FTIR Experiment: A Computational Exercise To Calculate Potential Energy Curves
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Abstract
We are proposing an extension to the classical HCl/DCl experiment for undergraduate physical chemistry courses. This extension involves calculating ro-vibrational spectra and potential energy curves for a series of diatomic molecules using the Morse function a modified-Morse function also known as the Hulburt-Hirschfelder (HH) function, and the Rydberg-Klein-Rees (RKR) method using programming languages and/or spread sheet software such as Excel or Quattro Pro. This exercise will serve as an extension to the standard IR/FTIR absorption experiment and it will tie together experimental and computational techniques, thus providing the student with a more complete picture of the system under study. To our knowledge, no other experiment incorporates calculations of potential energy curves. The uniqueness of this approach is the fact that it ties modern computational techniques with classical experiments. The above exercise was assigned as a final project to an upper division undergraduate class titled Molecular Structure and Spectroscopy at UC Davis. The students were asked to generate potential energy curves for the given diatomic molecule using the Morse, HH, and the RKR methods. Overall, the students performed very well on this project and with enthusiasm.
Keywords (Audience):
Upper-Division UndergraduateKeywords (Domain):
Physical ChemistryKeywords (Pedagogy):
Hands-On Learning / ManipulativesKeywords (Subject):
Computational ChemistryCiting Articles
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- Received: August 03, 2009
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