Crystal structure of molecular hydrogen at high pressure

Vincent Natoli, Richard M. Martin, David Ceperley

Research output: Contribution to journalArticlepeer-review


We have studied oriented phases of molecular hydrogen on the hep lattice using quantum Monte Carlo methods, treating both electrons and protons as quantum particles. We find that for a wide range of pressures above approximately 123 GPa (rs = 1.57), structures with molecules at an angle to the c axis are favored over the structure with molecules aligned along the c axis. For pressures greater than 150 GPa, where phase III is observed, the most stable structures which we have found are insulating, with molecules having an average orientation angle of 60° with respect to the c axis. This conclusion is consistent with recent observations of strong ir activity, which is forbidden in the aligned structure. Consequences for the phase diagram are discussed.

Original languageEnglish (US)
Pages (from-to)1601-1604
Number of pages4
JournalPhysical review letters
Issue number9
StatePublished - 1995

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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