Polarization and Strong Infrared Activity in Compressed Solid Hydrogen
- 16 November 1998
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 81 (20) , 4452-4455
- https://doi.org/10.1103/physrevlett.81.4452
Abstract
Under a pressure of solid molecular hydrogen undergoes a phase transition accompanied by a dramatic rise in infrared absorption in the vibron frequency range. We use the Berry's phase approach to calculate the electric polarization in several candidate structures finding large, anisotropic dynamic charges and strongly IR-active vibron modes. The polarization is shown to be greatly affected by the overlap between molecules in the crystal, so that the commonly used Clausius-Mossotti description in terms of polarizable, nonoverlapping molecular charge densities is inadequate already at low pressures and even more so for the compressed solid.
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