Lattice dynamics of zeolitic silica polymorphs

Rigid ion and shell model calculations of the infrared and Raman active modes of {alpha}-quartz, aluminum-free sodalite, and dealuminated faujasite are presented. Results of the rigid ion calculations show poor agreement with experimental data but the agreement significantly improved when using shel...

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Bibliographic Details
Published in:Journal of physical chemistry (1952) 1990-03, Vol.94 (6), p.2524-2534
Main Authors: De Man, A. J. M, Van Beest, B. W. H, Leslie, M, Van Santen, R. A
Format: Article
Language:English
Subjects:
CALCULATION METHODS
CHALCOGENIDES
Chemistry
DATA
Exact sciences and technology
General and physical chemistry
INFORMATION
INORGANIC ION EXCHANGERS
ION EXCHANGE MATERIALS
Ion-exchange
LATTICE PARAMETERS
MATERIALS
MATERIALS SCIENCE
MATHEMATICAL MODELS
MINERALS
NUCLEAR MODELS
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
SHELL MODELS
SILICON COMPOUNDS 360202 > Ceramics, Cermets, & Refractories-- Structure & Phase Studies
SILICON OXIDES
Surface physical chemistry
THEORETICAL DATA
ZEOLITES
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Summary:Rigid ion and shell model calculations of the infrared and Raman active modes of {alpha}-quartz, aluminum-free sodalite, and dealuminated faujasite are presented. Results of the rigid ion calculations show poor agreement with experimental data but the agreement significantly improved when using shell model calculations. A group theoretical analysis of the spectra enables an analysis in terms of dominantly stretching, bending, or torsional modes.
ISSN:0022-3654
1541-5740
DOI:10.1021/j100369a056