Rigid ION and Shell Model Calculations of IR Spectra of Zeolitic Silica Polymorphs

B.W.H. Beest, van, A.J.M. Man, de, R.A. Jackson, C.R.A. Catlow, R.A. Santen, van

Onderzoeksoutput: Hoofdstuk in Boek/Rapport/CongresprocedureConferentiebijdrageAcademicpeer review

2 Citaten (Scopus)

Samenvatting

Rigid ion and Shell model calculations of the frequencies and intensities of the infrared active modes of aluminiumfree sodalite and faujasite are presented. Results of Shell model calculations agree better with experiment than those of Rigid ion calculations. A good agreement of the frequencies in the bending and torsional mode regions is found. One concludes from comparing experimental and calculated frequencies in the stretching modes region that the short range potential for the Si-O stretch frequency is too weak. The improvement of the Shell model versus the Rigid ion model results can be ascribed to screening of the long range electrostatic interactions by polarization of the O2--anions.
Originele taal-2Engels
TitelZeolites: facts, figures, future : proceedings of the 8th International Zeolite Conference, Amsterdam, The Netherlands
RedacteurenP.A. Jacobs, R.A. Santen, van
Plaats van productieAmsterdam
UitgeverijElsevier
Pagina's763-772
ISBN van geprinte versie0-444-87466-6
DOI's
StatusGepubliceerd - 1989
Evenementconference; International Zeolite Conference (IZC) ; 8 (Amsterdam) : 1989.07.10-14; 1989-07-10; 1989-07-14 -
Duur: 10 jul 198914 jul 1989

Publicatie series

NaamStudies in Surface Science and Catalysis
Volume49
ISSN van geprinte versie0167-2991

Congres

Congresconference; International Zeolite Conference (IZC) ; 8 (Amsterdam) : 1989.07.10-14; 1989-07-10; 1989-07-14
Periode10/07/8914/07/89
AnderInternational Zeolite Conference (IZC) ; 8 (Amsterdam) : 1989.07.10-14

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  • Citeer dit

    Beest, van, B. W. H., Man, de, A. J. M., Jackson, R. A., Catlow, C. R. A., & Santen, van, R. A. (1989). Rigid ION and Shell Model Calculations of IR Spectra of Zeolitic Silica Polymorphs. In P. A. Jacobs, & R. A. Santen, van (editors), Zeolites: facts, figures, future : proceedings of the 8th International Zeolite Conference, Amsterdam, The Netherlands (blz. 763-772). (Studies in Surface Science and Catalysis; Vol. 49). Elsevier. https://doi.org/10.1016/S0167-2991(08)61963-1