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BY-NC-ND 3.0 license Open Access Published by De Gruyter June 2, 2014

Ab initio Calculation of the Molecular Structure and Vibration Frequencies of Carbonate Ions Coordinated to Calcium Ions in the Zeolite CaA by Hartree-Fock Methods

  • Fatih Ucun EMAIL logo , Y. Atalay and T. İlbasmış

The molecular structures and vibration frequencies of unidentate and bidentate coordinations of carbonate ions to calcium ions in the zeolite CaA have been investigated, using the Hartree-Fock method implementing 6-31 G and 6-311 G basis sets. From the calculations, for both coordinations the structures give rise to theoretical vibration frequencies corresponding well to the experimental results. Therefore the charge of the divalent calcium ion is distributed in the zeolitic structure, and not near the guest carbonate ion. Optimized structural parameters for the two coordinations have been given.

Received: 2005-3-3
Published Online: 2014-6-2
Published in Print: 2005-9-1

© 1946 – 2014: Verlag der Zeitschrift für Naturforschung

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

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