NONEMPIRICAL QUANTUM-CHEMICAL CALCULATION OF HENRY AND SEPARATION CONSTANTS AND HEATS OF ADSORPTION FOR DIATOMIC GASES IN FAUJASITE

Authors
PEIRS JC DEPROFT F BARON G VANALSENOY C GEERLINGS P
Citation
Jc. Peirs et al., NONEMPIRICAL QUANTUM-CHEMICAL CALCULATION OF HENRY AND SEPARATION CONSTANTS AND HEATS OF ADSORPTION FOR DIATOMIC GASES IN FAUJASITE, Chemical communications, (6), 1997, pp. 531-532
Citations number
24
Categorie Soggetti
Chemistry
Journal title
Chemical communications → ACNP
ISSN journal
13597345
Issue
6
Year of publication
1997
Pages
531 - 532
Database
ISI
SICI code
1359-7345(1997):6<531:NQCOHA>2.0.ZU;2-4
Abstract
The Henry and separation constants and heat of adsorption of N-2 and O -2 in faujasite are calculated in a non-empirical way; they show fair agreement with experiment taking into account the extreme sensitivity of the configuration integral to small variations in interaction energ y values.