School of Physics and Astronomy, the University of Manchester, Manchester M13 9PL, United Kingdom.
J Chem Phys. 2012 Nov 28;137(20):204507. doi: 10.1063/1.4767718.
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.
在本文中，作为前一篇出版物的延续（P. Zhang、L. Tian、Z. P. Zhang、G. Shao 和 J. C. Li，J. Chem. Phys. 137, 044504 (2012)），我们使用从头算 DFT 方法报告了一系列冰的计算模拟结果。这些结果不仅再现了冰 Ih 的非弹性中子散射光谱的主要特征，而且还再现了其他冰相，如 VII 和 VIII。此外，对冰 I 和 VIII 的压力相关模拟使我们获得了冰 X 的对称结构的光谱。从普通冰到对称形式的转变显示了氢键在与分子间和分子内键相关的振动方面的异常行为，揭示了以前未见的一系列现象。
