CHED 480 |
| This series of projects takes the students from programming their own variation calculation for the hydrogen molecule ion all the way to using Gaussian software to calculate the necessary molecular parameters to determine an equilibrium constant and a rate constant using activated complex theory. The goals of the projects are to teach ab initio techniques, calculate molecular properties and to give an appreciation for computational chemistry. Each project reinforces concepts encountered in the classroom, such as the Born-Oppenheimer approximation, variation principle, potential energy surfaces, and partition functions. Students calculate the equilibrium constant for the gas phase combustion of hydrogen and get very good agreement with experiment. Hydrogen is often in the media as a molecule that can be used to store renewable energy and the students appreciate they can use quantum mechanics to calculate information about a reaction, which is useful and important. |
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Computational Chemistry Investigations for Undergraduates
1:30 PM-4:55 PM, Wednesday, 13 September 2006 San Francisco Marriott -- Salon A1, Oral
Division of Chemical Education |