This week of Computational Chemistry began with an interesting activity. The students worked extensively with a cake, thats right the kind you eat. After being assured that this had to do with the class by the instructor, Bob Gotwals, the class began to make a list of observations about the cake. Next, the students made observations about cake recipes, at this point the students wanted to know what all this had to do with chemistry, so they convinced Bob to tell them. He explained that often teachers used analogies to relate hard material to something a student is familiar with. The analogy he set up was between cakes and computational chemistry. The idea was that the cake was a molecule, the oven was the computer, and the ingredients were the atoms. Bob explained that he would be referring to this analogy all week long.
Next, the students began their first computational chemistry model. The students used the software GAMESS to model a lithium hydride molecule. After inputting the "mixing the recipe" (inputting the needed data), "putting it in the pan" (putting the data in the software) and "baking it in the oven" (running the model on the computer) the students were able to see a representation of the molecule in the form of a diagram.
In the afternoon, the students used an excel worksheet to explore the activities of electrons in a hydrogen atom. The students used the GTO formula to find the STO for the atom and graphed the relationship to find the probable radius between the electron and the nucleus. As most of the students guessed the most probable location was a radius of zero. At the end of the day the students did a quick lesson that introduced the students to MacSPARTAN, the graphical molecule builder software that the students will use all week long.