Abstract
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.
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The reported study was funded by RFBR, project number 18-03-00382а.
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Dolgonosov, A.M. A MODEL OF HYDROGEN BOND FORMATION BETWEEN THE MOLECULES IN VAPOR AND LIQUID. J Struct Chem 61, 1045–1058 (2020). https://doi.org/10.1134/S0022476620070069
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DOI: https://doi.org/10.1134/S0022476620070069