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Journal Article

Anharmonic Raman spectra in high-pressure ice from ab initio simulations


Parrinello,  M.
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Putrino, A., & Parrinello, M. (2002). Anharmonic Raman spectra in high-pressure ice from ab initio simulations. Physical Review Letters, 88(17): 176401.

Cite as: https://hdl.handle.net/21.11116/0000-000E-E82F-9
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.