<i>k</i>=0 vibrational spectrum for solid orthorhombic HCl

Gillis, N. S.; Raich, J. C.; Kanney, L. B.; Bickermann, A.

doi:10.1063/1.432499

Cited by 15 publications

(1 citation statement)

References 25 publications

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“…28 By using a simplified model, Jansen et al 29 have predicted hydrogen bond symmetrization to be d = 3.25 Å for HBr, where d is the Br-Br displacement. The translational and librational frequencies at ambient pressure were calculated using empirically determined intermolecular potentials.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen bond symmetrization and superconducting phase of HBr and HCl under high pressure: An ab initio study

Duan

Tian

et al. 2010

The Journal of Chemical Physics

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Ab initio calculations are performed to probe the hydrogen bonding, structural, and superconducting behaviors of HBr and HCl under high pressure. The calculated results show that the hydrogen bond symmetrization (Cmc2(1)-->Cmcm transition) of HBr and HCl occurs at 25 and 40 GPa, respectively, which can be attributed to the symmetry stretching A(1) mode softening. After hydrogen bond symmetrization, a pressure-induced soft transverse acoustic phonon mode of Cmcm phase is identified and a unique metallic phase with monoclinic structure of P2(1)/m (4 molecules/cell) for both compounds is revealed by ab initio phonon calculations. This phase preserves the symmetric hydrogen bond and is stable in the pressure range from 134 to 196 GPa for HBr and above 233 GPa for HCl, while HBr is predicted to decompose into Br(2)+H(2) above 196 GPa. Perturbative linear-response calculations predict that the phase P2(1)/m is a superconductor with T(c) of 27-34 K for HBr at 160 GPa and 9-14 K for HCl at 280 GPa.

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Section: Introductionmentioning

confidence: 99%

Hydrogen bond symmetrization and superconducting phase of HBr and HCl under high pressure: An ab initio study

Duan

Tian

et al. 2010

The Journal of Chemical Physics

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Dynamical model for the vibrations of the hydrogen halide crystals

Higgs

Zeng

Anderson

1986

Physica Status Solidi (b)

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A force constant model is developed and applied to the vibrations of the hydrogen halide crystals, HBr, HCl, and HF, in their ordered phases. Fundamental frequencies are calculated and compared to those observed by infrared and Raman spectroscopy. It is found that two bending forces, representing electrostatic interactions, are necessary, one of which partially cancels elastic forces for certain modes. Variations of force constants with interatomic distances and comparisons of their values for the three crystals are briefly discussed.Es wird ein Kraftkonstantenmodell entwickelt und auf die Schwingungen der Wasserstoffhalogenkristalle, HBr, HCl und HF in ihren geordneten Phasen angewendet. Die Grundfreqnenzen werden berechnet und mit denen verglichen, die bei Infrarot-und Ramanspektroskopie beobachtet werden. Es wird gefunden, daB zwei Riegekrafte, die die elektrostatischen Wechselwirkungen darstellen, notwendig sind, von denen eine teilweise die elastischen Krafte fur bestimmte Moden kompensiert. Die Anderungen der Kraftkonstanten mit den interatomaren Abstanden und ein Vergleich ihrer Werte fur die drei Kristalle werden kurz diskutiert.

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