Anisotropy of the proton kinetic energy in ice Ih

Y. Finkelstein, R. Moreh, F. Bianchini, P. Vajeeston

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


The partial vibrational density of states (pVDOS) of ice Ih, as simulated by first principle modeling based on density functional theory (DFT), is utilized for computing the Cartesian components of the proton and oxygen quantum kinetic energies, Ke(H) and Ke(O) respectively, along and perpendicular to the hydrogen bonds. The DFT method was found to yield better agreement with deep inelastic neutron scattering (DINS) measurements than the semi empirical (SE) calculations. The advantage of using the DFT method is to enable us to resolve the external and internal phonon bands of the Cartesian projections of the pVDOS, and hence those of the lattice and vibrational components of Ke(H). We show that a pVDOS analysis is a valuable tool in testing scattering results of complex systems and suggest its potential to explore competing quantum effects, e.g. on Ke(H) across phase transitions in water.

Original languageEnglish
Pages (from-to)174-179
Number of pages6
JournalSurface Science
StatePublished - 1 Jan 2019


  • Atomic kinetic energy
  • Deep-inelastic neutron scattering
  • Density functional theory
  • Hydrogen bond
  • Ice Ih
  • Proton
  • Vibrational density of states

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry


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