Lattice dynamics of zeolitic silica polymorphs

A.J.M. Man, de, B.W.H. Beest, van, M. Leslie, R.A. Santen, van

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Abstract

Rigid ion and shell model calcns. of the IR and Raman active modes of a-quartz, Al-free sodalite, and dealuminated faujasite are presented. Results of the rigid ion calcns. show poor agreement with exptl. data but the agreement significantly improved when using shell model calcns. A group theor. anal. of the spectra enables an anal. in terms of dominantly stretching, bending, or torsional modes. A rather good agreement of the frequencies in the bending and torsional mode regions is found. One concludes from comparing with the stretching modes that the short range potential for the Si-O stretch frequency is too weak. The improvement of the shell model vs. the rigid ion model results can be ascribed to screening of the long-range electrostatic interactions by polarization of the O2- anions. The use of partial ionic charges, in combination with an improved short range potential, might result in a better simulation of the IR and Raman spectra
Original languageEnglish
Pages (from-to)2524-2534
JournalJournal of Physical Chemistry
Volume94
Issue number6
DOIs
Publication statusPublished - 1990

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