The method of introducing correction factors into parameters of atom-atom potentials of intermolecular interaction used for calculation of thermodynamic characteristics of adsorption

Different methods of introducing correction factors into parameters of atom-atom potentials of intermolecular interaction used for calculation of thermodynamic characteristics of adsorption by the semiempirical molecular statistical theory were compared. A method of isostructural fragments based on the application of the atom-atom potential corrected for the molecular fragment was suggested for introducing the correction factors. The advantages of this method were demonstrated for chlorobenzenes, chlorodioxines, and chlorobiphenyls. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp. 681–687, April, 2000.