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

Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 91; Journal Issue: 14; Related Information: EFree partners with Carnegie Institution of Washington (lead); California Institute of Technology; Colorado School of Mines; Cornell University; Lehigh University; Pennsylvania State University
Country of Publication:
United States
catalysis (heterogeneous), solar (photovoltaic), phonons, thermoelectric, energy storage (including batteries and capacitors), hydrogen and fuel cells, superconductivity, charge transport, mesostructured materials, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Strzhemechny, Mikhail A., and Hemley, Russell J. Effects of rotational states on the c/a ratio in solid hydrogens. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.91.144102.
Strzhemechny, Mikhail A., & Hemley, Russell J. Effects of rotational states on the c/a ratio in solid hydrogens. United States. doi:10.1103/PhysRevB.91.144102.
Strzhemechny, Mikhail A., and Hemley, Russell J. 2015. "Effects of rotational states on the c/a ratio in solid hydrogens". United States. doi:10.1103/PhysRevB.91.144102.
title = {Effects of rotational states on the c/a ratio in solid hydrogens},
author = {Strzhemechny, Mikhail A. and Hemley, Russell J.},
abstractNote = {},
doi = {10.1103/PhysRevB.91.144102},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 14,
volume = 91,
place = {United States},
year = 2015,
month = 4
  • 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, δ gs = c/a–(8/3) 1/2, are negative for all species, amounting to about –1.5×10 –5 for H 2 and D 2, whereas for HD this contribution is about –0.6×10 –3, which is roughly 50 times larger. This substantialmore » 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.« less
  • Cited by 5
  • We present a theoretical and experimental investigation of the 3d→2p resonance to the intercombination line ratio in low- to mid-Z neonlike ions of astrophysical interest, i.e., of the 2p 1/22p 4 3/23d 3/2 1P o 1 → 2p 6 1S 0 and 2p 2 1/22p 3 3/23d 5/2 3D o 1 → 2p 6 1S 0 transitions commonly labeled 3C and 3D, respectively. In particular, we have employed the configuration-interaction method with three different numbers of basis states and the many-body perturbation theory method to calculate oscillator strengths and energies for neonlike ions from Z = 18 to 36. Combiningmore » our calculations with a systematic study of previous works in the literature, we show that these methods can predict accurate and converged energies for these transitions. We also find convergence for the oscillator strengths, but the ratio of oscillator strengths, which can be compared to experimental values of the relative intensity ratios of these lines, appears to converge to values higher than measured. We speculate that this is due to the role of electron-electron correlations. While the amount of electron correlations associated with the intercombination line 3D appears to be well described, it seems that the contributions from highly excited states are not sufficiently accounted for in the case of the resonance line 3C. In order to augment the body of available experimental data for neonlike ions, we present a measurement of the 3C and 3D lines in neonlike Ar 8+. We report a wavelength of 41.480±0.001 Å for line 3C and 42.005±0.001 Å for line 3D. Lastly, the intensity ratio of the two lines was determined to be I(3C)/I(3D)=11.32±1.40.« less