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氢键中被忽略但至关重要的超短程作用

已有 1761 次阅读 2013-5-15 17:32 |个人分类:水之魂|系统分类:科研笔记

Arxiv-submission.pdf

 

Title:

Missing short-range interactions in the O:H-O bond of compressed ice.

http://arxiv.org/abs/1305.2997.

Combining the Lagrangian-Laplace mechanicsand the known pressure dependence of the length-stiffness relaxation dynamics,we have determined the critical, yet often-overlooked, short-range interactionsin the O:HOhydrogen bond of compressed ice. This approach has enabled determination of theforce constant, cohesive energy, potential energy of the O:H and the HO segment at each quasi-equilibrium state as wellas their pressure dependence. Evidencing the essentiality of the inter-electron-pairCoulomb repulsion and the segmental strength disparity in determining the asymmetricO:HOrelaxation dynamics and the anomalous properties of ice, results confirmed thatcompression shortens and stiffens the O:H bondand meanwhile lengthens and softens the HObond.

 



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