Non-empirical quantum chemical calculation of Henry and separation constants and heats of adsorption for diatomic gases in faujasite

Authors :: C. Peirs, J.
De Proft, F.
Baron, G.
Van Alsenoy, C.
Geerlings, P.
Source :: Chemical Communications; March 21, 1997, Vol. 1997 Issue: 6 p531-532, 2p
Publication Year :: 1997
Abstract: The Henry and separation constants and heat of adsorption of N2 and O2 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 energy values.

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