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 [1] scheme to develop an approximate version of the H2-benzene ab initio potential energy surface. Using previously developed parameters for the H2-H2 interaction, [2] I was able to show that our model represented clusters of H2 around a benzene with good accuracy.

[1] Clifford E. Dykstra. J. Am. Chem. Soc. 111 (1989) 6168.
[2] Matthew Carmichael, Kimberly Chenoweth, and Clifford E. Dykstra. J. Phys. Chem. A 108 (2004) 3143.

Publications resulting from this work:
David W.H. Swenson, Heather M. Jaeger, and Clifford E. Dykstra. "Clustering of Molecular Hydrogen Around Benzene." Chem. Phys. 326 (2006) 329.
Heather M. Jaeger, David W.H. Swenson, and Clifford E. Dykstra. "Remarkable Features of Quadrupolar Interactions." J. Phys. Chem. A 110 (2006) 6399.