CLUSTERS OF HYDROGEN MOLECULES - ABINITIO SCF CALCULATIONS CORRECTED SEMI-EMPIRICALLY FOR CORRELATION ENERGIES

Stabilization energy of the (H2)n clusters (n = 2-8) was calculated as a sum of the SCF interaction energy and the semiempirical interaction correlation energy estimated according to Sinanoǧlu and Pamuk. Optimum successive attachment of hydrogen molecules leads to the formation of a gas-phase solvation" shell consisting of seven hydrogen molecules. Basis set effect has been found to be important with all clusters under study. The non-additivity effect was investigated with the (H2)4 cluster. Vertical ionization potentials of the clusters considered are predicted to be 0.4-0.6 eV lower than the ionization potential of the parent H2 molecule. © 1979 Springer-Verlag."