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Considering induced dipoles in a discrete model of a polar liquid

  • Theory of Atomic Molecular Processes
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Abstract

The lattice gas model is generalized to describe the equilibrium distributions of polar solution components with allowance for Lennard-Jones and dipole-dipole potential interactions with constant and induced moments. It is shown that including induced dipoles potential results in an effective many-particle interaction potential, depending on the spatial distribution of solution components. The distributions of all solution components are calculated in a quasi-chemical approximation allowing for the spatial correlation of interacting particles. A procedure for reducing the dimensionality of a set of algebraic equations is considered, and expressions for vapor-liquid equilibrium isotherms are obtained. Expressions for the rates of elementary mono- and bimolecular chemical reactions are derived using the transition state theory in systems with induced dipoles for rapidly overcoming the activation barrier in the permanent state of solvent molecules’ atomic subsystems. Ways of considering the internal motions (vibrations, rotation, and displacements) of molecules in a polar liquid are discussed.

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Authors and Affiliations

  1. Karpov Institute of Physical Chemistry, Moscow, 105064, Russia

    Yu. K. Tovbin

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  1. Yu. K. Tovbin
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Correspondence to Yu. K. Tovbin.

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Original Russian Text © Yu.K. Tovbin, 2014, published in Zhurnal Fizicheskoi Khimii, 2014, Vol. 88, No. 11, pp. 1752–1765.

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Tovbin, Y.K. Considering induced dipoles in a discrete model of a polar liquid. Russ. J. Phys. Chem. 88, 1932–1944 (2014). https://doi.org/10.1134/S0036024414110181

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