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Quantum-chemical study of the sorption of halide ions by active carbons (1985)

Lavrinenko-Ometsinskaya, E. D. ; Strelko, V. V. ; Jankowska, H. ; [et al.]

Springer

Theoretical and experimental chemistry 21 (1985), S. 341-346

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ISSN: 1573-935X

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract Series of the affinity of anions to a carbon matrix similar to the well-known Eisenman series have been obtained in the framework of the SCF-MO-LCAO method in a modified Boyd-Whitehead approximation for the purpose of studying the features of the ionic selectivity of carbon-containing materials. The influence of hydration on the values of the ion-exchange energies has been considered. The theoretical and experimental selectivity series have been compared. The mechanisms of specific and nonspecific anionic sorption have been determined on the basis of an analysis of various energy characteristics and the features of the distribution of the electron density.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00523999

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