Abstract
High quality multireference configuration interaction (MRCI) calculations have been employed in a comparative study of compressed structures of hydrogen and of lithium. Hexagonal and cubic clusters were allowed to distort and in both cases a minimum bond length was found at which dimerization did not occur. These calculations suggest that bulk hydrogen under sufficiently high pressures would not have a dimer structure and would therefore show metallic character, which has been observed for the liquid phase. We estimate that compressed hydrogen becomes metallic at pressures exceeding 300 GPa due to a Mott transition of the electrons on the undimerised lattice.
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