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

Putrino, A.; Parrinello, M.

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

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

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Item Permalink: https://hdl.handle.net/21.11116/0000-000E-E82F-9 Version Permalink: https://hdl.handle.net/21.11116/0000-000E-E830-6

Genre: Journal Article

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Putrino, A., Author
Parrinello, M.¹, Author

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1Former Departments, Max Planck Institute for Solid State Research, Max Planck Society, ou_3370502

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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.

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Language(s): eng - English

Dates: Date issued: 2002

Publication Status: Issued

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Rev. Type: Peer

Identifiers: eDoc: 7344
ISI: 000175054700037

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Title: Physical Review Letters

Source Genre: Journal

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Pages: - Volume / Issue: 88 (17) Sequence Number: 176401 Start / End Page: - Identifier: ISSN: 0031-9007