Clustering of molecular hydrogen around benzene

Clustering of H2 molecules around benzene shows a number of interesting features that are important for understanding the interaction of hydrogen with certain materials. Clustering has been studied by ab initio calculations and by the development of a model potential. Ab initio calculations were carried out for several representative slices of the interaction potential surface for rigid H2 and benzene. A very concise functional form of the interaction potential surface was found, and this model potential was used to understand attachment patterns and predict energetics of clusters with up to 20 hydrogen molecules.