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A new lattice-based theory for hydrogen-bonding liquids in uniform electric fields

机译:基于晶格的均匀电场中氢键结合理论

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We propose a new lattice-based,mean-field theory for predicting alignment of molecular dipoles and hydrogen bonds in liquids subject to uniform electric fields.The theory is presently restricted to liquids whose molecules possess one (proton) donor and one acceptor sites each,and wherein the H-bond axis is collinear with the dipole moments of the bonded molecules.The final expressions for hydrogen bond stoichiometry and polarization are free of lattice parameters,are interpretable using simple phenomenological arguments,and reduce to known limiting forms.The theory is applied to understand the internal structure of hydrogen cyanide in the liquid state at different electric fields.
机译:我们提出了一种基于晶格的平均场理论,用于预测在均匀电场作用下液体中分子偶极和氢键的排列。该理论目前仅限于分子具有一个(质子)供体和一个受体位点的液体,氢键化学计量和极化的最终表达式没有晶格参数,可以用简单的现象学方法解释,并且可以简化为已知的极限形式。用来了解在不同电场下液态氰化氢的内部结构。

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