Modeling the potential energy surface of H2-benzene

Under the direction of Prof. Clifford E. Dykstra of Indiana University-Purdue University Indianapolis, I used the Molecular Mechanics for Clusters scheme to develop an approximate version of the H₂-benzene ab initio potential energy surface. Using previously developed parameters for the H₂-H₂ interaction, I was able to show that our model represented clusters of H₂ around a benzene with good accuracy.