Fernández-Serra M V, Artacho Emilio
Laboratoire de Physique de la Matière Condensée et Nanostructures (LPMCN) and UMR CNRS 5586, Université Claude Bernard Lyon 1, 69622 Villeurbanne, France.
Phys Rev Lett. 2006 Jan 13;96(1):016404. doi: 10.1103/PhysRevLett.96.016404. Epub 2006 Jan 6.
The network connectivity in liquid water is revised in terms of electronic signatures of hydrogen bonds (HBs) instead of geometric criteria, in view of recent x-ray absorption studies. The analysis is based on ab initio molecular-dynamics simulations at ambient conditions. Even if instantaneous threadlike structures are observed in the electronic network, they continuously reshape in oscillations reminiscent of the and modes in ice (tau approximately 170 fs). However, two water molecules initially joined by a HB remain effectively bound over many periods regardless of its electronic signature.
鉴于最近的X射线吸收研究，液态水的网络连通性是根据氢键（HBs）的电子特征而非几何标准来修正的。该分析基于环境条件下的从头算分子动力学模拟。即使在电子网络中观察到瞬时的丝状结构，它们也会在类似于冰中的τ和模式（τ约为170飞秒）的振荡中不断重塑。然而，最初由一个氢键连接的两个水分子，无论其电子特征如何，在许多周期内仍能有效地保持结合状态。
