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冰之魂3: 压致反常氢键与声子动力学：实/虚键长/短且弱/强化

已有 3677 次阅读 2011-9-20 00:49 |个人分类:水之魂|系统分类:科研笔记|关键词:学者

1 实键高频拉曼模式发生红移；而虚键低频拉曼模式发生蓝移；

2 初步研究表明：高压使冰的虚键变短而强使实键变长而弱；理论期盼与计算和实测一致；

3 深入研究正在进行，待续。。。

Hydrogen bond relaxation dynamics and the associated anamolies of frozen H2O upon compression

Fig 1 Comparison of MD-calculated with the measured H^+/p: O^2- stiffening (<500 cm^-1) and the H^+/p-O^2- softening Raman mode (3300-3600 cm^-1).

Fig 2 Length correlation between the real "-" bond and the virtual ":" bond. unpublished.

The evolution of the O-H and O:H distances in a 32- molecules unit cell of ice-VIII under pressure from 1 to 20 GPa was dynamically relaxed in constant pressure, constant enthalpy (NPH) ensemble for 30ps. The O-H and O:H lengths were taken average of the structures of the last 10ps (20,000 steps).

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