Model studies of chemisorption. Interaction between atomic hydrogen and beryllium clusters

Abstract

The interaction between hydrogen atoms and Be metal clusters has been studied by ab initio electronic structure theory. Self‐consistent‐field (SCF) calculations have been carried out using both minimum and larger basis sets of contracted Gaussian functions. Both spatially restricted and unrestricted SCF methods were used, and different results were obtained in several cases. Reasons for the choice of this particular model system are discussed. Clusters as large as ten Be atoms have been considered, as have four different sites for the approach of the H atom. The electronic structure is discussed on the basis of predicted orbital energies and Mulliken atomic populations.