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

doi:10.1016/S0167-2991(08)61963-1

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

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Academic › peer-review

2 Citations (Scopus)

Abstract

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.

Original language	English
Title of host publication	Zeolites: facts, figures, future : proceedings of the 8th International Zeolite Conference, Amsterdam, The Netherlands
Editors	P.A. Jacobs, R.A. Santen, van
Place of Publication	Amsterdam
Publisher	Elsevier
Pages	763-772
Number of pages	10
ISBN (Print)	0-444-87466-6
DOIs	https://doi.org/10.1016/S0167-2991(08)61963-1
Publication status	Published - 1989
Event	8th International Conference on Zeolites, 1989 - Amsterdam, Netherlands Duration: 10 Jul 1989 → 14 Jul 1989

Publication series

Name	Studies in Surface Science and Catalysis
Volume	49
ISSN (Print)	0167-2991

Conference

Conference	8th International Conference on Zeolites, 1989
Country/Territory	Netherlands
City	Amsterdam
Period	10/07/89 → 14/07/89

Access to Document

10.1016/S0167-2991(08)61963-1

Cite this

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 (Eds.), Zeolites: facts, figures, future : proceedings of the 8th International Zeolite Conference, Amsterdam, The Netherlands (pp. 763-772). (Studies in Surface Science and Catalysis; Vol. 49). Elsevier. https://doi.org/10.1016/S0167-2991(08)61963-1

Beest, van, B.W.H. ; Man, de, A.J.M. ; Jackson, R.A. et al. / Rigid ION and Shell Model Calculations of IR Spectra of Zeolitic Silica Polymorphs. Zeolites: facts, figures, future : proceedings of the 8th International Zeolite Conference, Amsterdam, The Netherlands. editor / P.A. Jacobs ; R.A. Santen, van. Amsterdam : Elsevier, 1989. pp. 763-772 (Studies in Surface Science and Catalysis).

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title = "Rigid ION and Shell Model Calculations of IR Spectra of Zeolitic Silica Polymorphs",

abstract = "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.",

author = "\{Beest, van\}, B.W.H. and \{Man, de\}, A.J.M. and R.A. Jackson and C.R.A. Catlow and \{Santen, van\}, R.A.",

year = "1989",

doi = "10.1016/S0167-2991(08)61963-1",

language = "English",

isbn = "0-444-87466-6",

series = "Studies in Surface Science and Catalysis",

publisher = "Elsevier",

pages = "763--772",

editor = "P.A. Jacobs and \{Santen, van\}, R.A.",

booktitle = "Zeolites: facts, figures, future : proceedings of the 8th International Zeolite Conference, Amsterdam, The Netherlands",

address = "Netherlands",

note = "8th International Conference on Zeolites, 1989 ; Conference date: 10-07-1989 Through 14-07-1989",

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Beest, van, BWH, Man, de, AJM, Jackson, RA, Catlow, CRA & Santen, van, RA 1989, Rigid ION and Shell Model Calculations of IR Spectra of Zeolitic Silica Polymorphs. in PA Jacobs & RA Santen, van (eds), Zeolites: facts, figures, future : proceedings of the 8th International Zeolite Conference, Amsterdam, The Netherlands. Studies in Surface Science and Catalysis, vol. 49, Elsevier, Amsterdam, pp. 763-772, 8th International Conference on Zeolites, 1989, Amsterdam, Netherlands, 10/07/89. https://doi.org/10.1016/S0167-2991(08)61963-1

Rigid ION and Shell Model Calculations of IR Spectra of Zeolitic Silica Polymorphs. / Beest, van, B.W.H.; Man, de, A.J.M.; Jackson, R.A. et al.
Zeolites: facts, figures, future : proceedings of the 8th International Zeolite Conference, Amsterdam, The Netherlands. ed. / P.A. Jacobs; R.A. Santen, van. Amsterdam: Elsevier, 1989. p. 763-772 (Studies in Surface Science and Catalysis; Vol. 49).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Academic › peer-review

TY - GEN

T1 - Rigid ION and Shell Model Calculations of IR Spectra of Zeolitic Silica Polymorphs

AU - Beest, van, B.W.H.

AU - Man, de, A.J.M.

AU - Jackson, R.A.

AU - Catlow, C.R.A.

AU - Santen, van, R.A.

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Y1 - 1989

N2 - 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.

AB - 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.

U2 - 10.1016/S0167-2991(08)61963-1

DO - 10.1016/S0167-2991(08)61963-1

M3 - Conference contribution

SN - 0-444-87466-6

T3 - Studies in Surface Science and Catalysis

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EP - 772

BT - Zeolites: facts, figures, future : proceedings of the 8th International Zeolite Conference, Amsterdam, The Netherlands

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PB - Elsevier

CY - Amsterdam

T2 - 8th International Conference on Zeolites, 1989

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ER -

Beest, van BWH, Man, de AJM, Jackson RA, Catlow CRA, Santen, van RA. Rigid ION and Shell Model Calculations of IR Spectra of Zeolitic Silica Polymorphs. In Jacobs PA, Santen, van RA, editors, Zeolites: facts, figures, future : proceedings of the 8th International Zeolite Conference, Amsterdam, The Netherlands. Amsterdam: Elsevier. 1989. p. 763-772. (Studies in Surface Science and Catalysis). doi: 10.1016/S0167-2991(08)61963-1

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

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