Anharmonic Raman Spectra in High-Pressure Ice from Ab Initio Simulations

Anna Putrino and Michele Parrinello
Phys. Rev. Lett. 88, 176401 – Published 16 April 2002
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Abstract

We calculate from ab initio molecular dynamics the Raman scattering of high-pressure ice. To this effect we apply a new method based on the Berry phase theory of polarization. Our results are in agreement with recent and difficult experiments and are compatible with a picture in which ice VII is a proton-disordered system and in ice X the hydrogen bond is symmetric.

  • Received 30 November 2001

DOI:https://doi.org/10.1103/PhysRevLett.88.176401

©2002 American Physical Society

Authors & Affiliations

Anna Putrino*

  • Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany

Michele Parrinello

  • CSCS Swiss Center for Scientific Computing, Via Cantonale, CH-6928 Manno, Switzerland
  • and Physical Chemistry ETH Hönggerberg HCI, CH-8093 Zurich, Switzerland

  • *Present address: Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.

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Vol. 88, Iss. 17 — 29 April 2002

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