Abstract
A diffusion quantum Monte Carlo simulation scheme has been developed to study the electronic structures of ionic hydrogen clusters H + 2 n+1 with n = 1, 2, 3, 4. The molecular energies calculated for H + 5, H + 7, and H + 9 are the best theoretical calculations to date. The equilibrium geometric structures of H + 3 and H + 5 are determined by optimizing their molecular energies and good agreement is found with the best previous configuration interaction calculations. The electronic structure of the H + 2 n+1 clusters is analyzed based on the bonding formation in the systems. An estimate of the dissociation energy for each cluster is made and compared with experimental measurements.
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