We computed from first principles the infrared spectrum of ice at high pressure in the molecular phases VIII and VII and in the symmetric phase X by performing Car-Parrinello molecular dynamics simulations and evaluating the electronic polarization by means of the Berry phase formulation. The theoretical spectra are in good agreement with the experimental data and let us establish an unambiguous correspondence between the infrared spectrum and the underlying structure of the three different phases of ice. © 1998 The American Physical Society.

Bernasconi, M., Silvestrelli, P., Parrinello, M. (1998). Ab Initio Infrared Absorption Study of the Hydrogen-Bond Symmetrization in Ice. PHYSICAL REVIEW LETTERS, 81(6), 1235-1238 [10.1103/PhysRevLett.81.1235].

Ab Initio Infrared Absorption Study of the Hydrogen-Bond Symmetrization in Ice

BERNASCONI, MARCO;
1998

Abstract

We computed from first principles the infrared spectrum of ice at high pressure in the molecular phases VIII and VII and in the symmetric phase X by performing Car-Parrinello molecular dynamics simulations and evaluating the electronic polarization by means of the Berry phase formulation. The theoretical spectra are in good agreement with the experimental data and let us establish an unambiguous correspondence between the infrared spectrum and the underlying structure of the three different phases of ice. © 1998 The American Physical Society.
Articolo in rivista - Articolo scientifico
ab-initio simulations, ice, high pressure, Infrared spectroscopy
English
1998
81
6
1235
1238
none
Bernasconi, M., Silvestrelli, P., Parrinello, M. (1998). Ab Initio Infrared Absorption Study of the Hydrogen-Bond Symmetrization in Ice. PHYSICAL REVIEW LETTERS, 81(6), 1235-1238 [10.1103/PhysRevLett.81.1235].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/24531
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