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Russian Chemical Bulletin

, Volume 49, Issue 4, pp 685–691 | Cite as

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

  • A. K. Buryak
Physical Chemistry
  • 31 Downloads

Abstract

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.

Key words

atom-atom potentials method of isostructural fragments chlorinated derivatives of benzene, dibenzodioxine, and biphenyl semiempirical molecular statistical calculations adsorption Henry's constants 

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Copyright information

© Kluwer Academic/Plenum Publishers 2000

Authors and Affiliations

  • A. K. Buryak
    • 1
  1. 1.Institute of Physical ChemistryRussian Academy of SciencesMoscowRussian Federation

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