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

Authors
Buryak, AK
Citation
Ak. Buryak, The method of introducing correction factors into parameters of atom-atom potentials of intermolecular interaction used for calculation of thermodynamic characteristics of adsorption, RUSS CHEM B, 49(4), 2000, pp. 685-691
Citations number
28
Categorie Soggetti
Chemistry
Journal title
RUSSIAN CHEMICAL BULLETIN
ISSN journal
10665285 → ACNP
Volume
49
Issue
4
Year of publication
2000
Pages
685 - 691
Database
ISI
SICI code
1066-5285(200004)49:4<685:TMOICF>2.0.ZU;2-N
Abstract
Different methods of introducing correction factors into parameters of atom -atom potentials of intermolecular interaction used for calculation of ther modynamic characteristics of adsorption by the semiempirical molecular stat istical theory were compared. A method of isostructural fragments based on the application of the atom-atom potential corrected for the molecular frag ment was suggested for introducing the correction factors. The advantages o f this method were demonstrated for chlorobenzenes. chlorodioxines, and chl orobiphenyls.