Abstract
Structures of the gas-phase clusters, H 3 +(H 2) n ( n=0–10) and binding energies of H 3 +(H 2) n and D 3 +(D 2) n ( n=1–9) were calculated with a modified G2 theory, called G2* here. Theoretical binding energies and their isotope effects are in good agreement with experimental data. Shell structures were examined carefully. The n=7 cluster is the second half-shell where one H 2 molecule above the H 3 +(H 2) 3 first solvation shell and three below the shell. The H 3 +(H 2) 9 cluster is the complete second shell. The C 3-symmetry condition is required to form shells. Therefore, the `magic number' n=6 is not effective in the H 3 +(H 2) n cluster.
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