Abstract
In this article, as continuation of the previous publication (P. Zhang, L. Tian, Z. P. Zhang, G. Shao,
and J. C. Li, J. Chem. Phys. 137, 044504 (2012)), we report a series of computational simulation
results for ices using ab initio DFT methods. The results not only reproduced the main feature of
inelastic neutron scattering spectra for ice Ih, but also other phases of ice such as VII and VIII.
Furthermore, pressure dependent simulations for ice I and VIII have led us to obtain the spectra for
the symmetrical structure of ice X. The transition from normal ice to the symmetrical form shows an
extraordinary behaviour of H-bonding in term of vibrations associated with inter- and intra-molecular bonds, revealing a range of phenomena which was not seen before.
