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A MODEL OF HYDROGEN BOND FORMATION BETWEEN THE MOLECULES IN VAPOR AND LIQUID
Journal of Structural Chemistry ( IF 0.8 ) Pub Date : 2020-07-01 , DOI: 10.1134/s0022476620070069
A M Dolgonosov

A model for the interaction between neutral molecules in amorphous isotropic environment is considered. The intermolecular interaction energy contains three independent groups of quantities describing non-polar forces, polar forces, and hydrogen bonds. Respectively, each of the forces is represented by its own molecular descriptor: generalized charge, dipole moment, and two numbers showing the ability of the molecule to be the donor or the acceptor of the H-bond. The H-bond contribution to the total energy of intermolecular interaction is described as a product of some quantum-mechanical threshold value and the probability of correct arrangement of interacting molecules. The accuracy of the model is verified by applying it to the estimations of the energies of dimers composed of water, alcohol, and carbon acid molecules. The accuracy and convenience of the model are evidently manifested in a priori calculations of the vaporization heat of water, alcohols, and carbon acids.

中文翻译:

蒸汽和液体中分子之间形成氢键的模型

考虑了无定形各向同性环境中中性分子之间相互作用的模型。分子间相互作用能包含描​​述非极性力、极性力和氢键的三组独立量。分别地,每个力都由其自己的分子描述符表示:广义电荷、偶极矩和两个数字,表明分子成为 H 键的供体或受体的能力。氢键对分子间相互作用总能量的贡献被描述为一些量子力学阈值和相互作用分子正确排列概率的乘积。该模型的准确性通过将其应用于由水、醇和碳酸分子组成的二聚体的能量估计得到验证。
更新日期:2020-07-01
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