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Computational Chemistry 1998
Shodor > SUCCEED > Workshops > Archive > Computational Chemistry 1998

The computational chemistry class started out with lecture by Bob Gotwals, describing the purpose and methods of computational chemistry. He took a field trip outside to explain the Bohr model of the atom, using Monte as an electron. The students then did a spreadsheet lab about the Bohr model, giving an introduction to atomic structure and different models or approximations.

MacSpartan was the next tool to be introduced, and a short lab about the shape of a water molecule was done as a group. After lunch, the second spreadsheet lab demonstrated the shape of the different orbitals in the quantum model. The algorithms were progressively more complex, but the end result allowed the students to really visualize what they were manipulating. The last hour was spent practicing in the molecule builder of MacSpartan. Several unusual molecules were produced, preparing for the labs on Tuesday.