PROPERTIES OF IONIC HYDROGEN CLUSTERS - A QUANTUM MONTE-CARLO STUDY

A diffusion quantum Monte Carlo simulation scheme has been developed t o study the electronic structures of ionic hydrogen clusters H-2n+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 eq uilibrium geometric structures of H-3(+) and H-5(+) are determined by optimizing their molecular energies and good agreement is found with t he best previous configuration interaction calculations. The electroni c structure of the H-2n+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.