Phys. Rev. Lett. 83, 4097–4100 (1999)Dipole-Quadrupole Interactions and the Nature of Phase III of Compressed HydrogenReceived 26 July 1999; published in the issue dated 15 November 1999 A new class of strongly infrared (IR) active structures is identified for phase III of compressed molecular H2 by constant-pressure ab initio molecular dynamics and density-functional perturbation calculations. These are planar quadrupolar structures obtained as a distortion of low-pressure quadrupolar phases, after they become unstable at about 150 GPa due to a zone boundary soft phonon. The nature of the II-III transition and the origin of the IR activity are rationalized by means of simple electrostatics, as the onset of a stabilizing dipole-quadrupole interaction. © 1999 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.83.4097
DOI:
10.1103/PhysRevLett.83.4097
PACS:
62.50.+p, 64.30.+t, 78.30.-j
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