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Momentum distribution, vibrational dynamics, and the potential of mean force in ice

Lin Lin, Joseph A. Morrone, Roberto Car, and Michele Parrinello
Phys. Rev. B 83, 220302(R) – Published 10 June 2011
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Abstract

By analyzing the momentum distribution obtained from path integral and phonon calculations we find that the protons in hexagonal ice experience an anisotropic quasiharmonic effective potential with three distinct principal frequencies that reflect molecular orientation. Due to the importance of anisotropy, anharmonic features of the environment cannot be extracted from existing experimental distributions that involve the spherical average. The full directional distribution is required, and we give a theoretical prediction for this quantity that could be verified in future experiments. Within the quasiharmonic context, anharmonicity in the ground-state dynamics of the proton is substantial and has quantal origin, a finding that impacts the interpretation of several spectroscopies.

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  • Received 13 May 2011

DOI:https://doi.org/10.1103/PhysRevB.83.220302

©2011 American Physical Society

Authors & Affiliations

Lin Lin1, Joseph A. Morrone2,*, Roberto Car1,2,3,†, and Michele Parrinello4

  • 1Program in Applied and Computational Mathematics, Princeton University, Princeton, NJ 08544, USA
  • 2Department of Chemistry, Princeton University, Princeton, NJ 08544, USA
  • 3Department of Physics, Princeton University, Princeton, NJ 08544, USA
  • 4Computational Science, Department of Chemistry and Applied Biosciences, Eidgenössische Technische Hochschule Zürich, USI Campus, Via Giuseppe Buffi 12, CH-6900 Lugano, Switzerland

  • *Present address: Department of Chemistry, Columbia University, New York, NY 10027.
  • rcar@princeton.edu

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Issue

Vol. 83, Iss. 22 — 1 June 2011

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