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

Author

C. Peirs, J., De Proft, F., Baron, G., Van Alsenoy, C., and Geerlings, P.

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.

Published
1997
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