论文信息 - NON-EMPIRICAL QUANTUM CHEMICAL CALCULATION OF HENRY AND SEPARATION CONSTANTS AND HEATS OF ADSORPTION FOR DIATOMIC GASES IN FAUJASITE

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

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 energy values.

J. Peirs | P. Geerlings | G. Baron | F. Proft | C. Alsenoy

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