Molecular electrostatic potentials, in conjunction with polarization, provide the key to understanding hydrogen bonding. As required by the Hellmann–Feynman theorem, hydrogen bonding is a Coulombic interaction between (a) a positive electrostatic potential associated with a region of lower electronic density on the hydrogen (a σ-hole), and (b) a negative site on the hydrogen-bond acceptor. The charge distributions of both the hydrogen-bond donor and the acceptor reflect the polarizing effects of each other’s electric fields. The greater the polarization, the stronger the interaction. This interpretation of hydrogen bonding applies to all of the different categories into which it has been subdivided; they are fundamentally similar. We show that if polarization is minor and the hydrogen bonds relatively weak, then their interaction energies correlate well with the product of the most positive electrostatic potential on the hydrogen and the most negative one on the negative site. It is argued that the partial covalent character that is often attributed to hydrogen bonds simply reflects a greater degree of polarization.

中文翻译：

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氢键：库仑σ-空穴相互作用

分子静电势与极化相结合，是理解氢键的关键。根据 Hellmann-Feynman 定理的要求，氢键是 (a) 与氢上较低电子密度区域（σ 孔）相关的正静电势和 (b) 上的负位点之间的库仑相互作用氢键受体。氢键供体和受体的电荷分布反映了彼此电场的极化效应。极化越大，相互作用越强。这种对氢键的解释适用于它所细分的所有不同类别；它们在本质上是相似的。我们表明，如果极化很小并且氢键相对较弱，那么它们的相互作用能与氢上最正的静电势和负位点上最负的静电势的乘积密切相关。有人认为，通常归因于氢键的部分共价特性只是反映了更大程度的极化。