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))10.1063/1.4736853, 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.
| Original language | English |
|---|---|
| Article number | 204507 |
| Journal | Journal of Chemical Physics |
| Volume | 137 |
| Issue number | 20 |
| DOIs | |
| State | Published - Nov 28 2012 |
Funding
We would like to thank ISIS of Rutherford-Appleton Laboratory for the access of neutron scattering facilities. We also thank Dr. Timmy Ramirez-Cuesta for providing the data process program to convert the simulation output into the neutron scattering format. Work at ORNL was supported by the DOE-BES and was managed by UT-Battelle, LLC, for DOE under Contract DEAC05-00OR22725.