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Title: Effects of rotational states on the c/a ratio in solid hydrogens

We propose an approach to the problem of lattice distortions at low temperatures and ambient pressure in the solid hydrogens in their rotational ground states that explicitly accounts for the molecular nature of the constituent particles. The model is based on the idea that the second-order rotation-related correction to the ground-state energy depends on the lattice parameters. The calculated ground-state rotation-related contributions, δgs = c/a–(8/3)1/2, are negative for all species, amounting to about –1.5×10–5 for H2 and D2, whereas for HD this contribution is about –0.6×10–3, which is roughly 50 times larger. This substantial difference stems from the fact that the rotational dynamics in the homonuclear solids and in HD differ appreciably. Furthermore, the approach can be generalized to high pressures.
 [1] ;  [2]
  1. National Academy of Sciences of Ukraine, Kharkov (Ukraine); Carnegie Institution of Washington, Washington, D.C. (United States)
  2. Carnegie Institution of Washington, Washington, D.C. (United States)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
NA0002006; NA-00006; SC-0001057
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 91; Journal Issue: 14; Journal ID: ISSN 1098-0121
American Physical Society (APS)
Research Org:
Carnegie Institution of Washington, Washington, D.C. (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States