水之魂 (The Soul of Water)分享 http://blog.sciencenet.cn/u/ecqsun 上善若水

博文

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 2388 次阅读 2011-9-20 00:49 |个人分类:水之魂|系统分类:科研笔记

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 : O2- stiffening (<500 cm-1) and the H+/p -O2-  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 unpublished.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).



http://blog.sciencenet.cn/blog-73032-488227.html

上一篇:冰之魂2: 水分子团簇粘滞高熔点:实键短且强, 虚键长而刚
下一篇:冰之魂4: 压致介电强化和相变温度下降:实键软化主导

6 张希 杨学弦 秦伟 姜如 郭念贵 wenyu4

该博文允许注册用户评论 请点击登录 评论 (0 个评论)

数据加载中...

Archiver|手机版|科学网 ( 京ICP备14006957 )

GMT+8, 2018-9-25 15:27

Powered by ScienceNet.cn

Copyright © 2007- 中国科学报社

返回顶部