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Zeitschrift für Naturforschung A

A Journal of Physical Sciences

Editor-in-Chief: Holthaus, Martin

Editorial Board: Fetecau, Corina / Kiefer, Claus


IMPACT FACTOR 2017: 1.414

CiteScore 2018: 1.15

SCImago Journal Rank (SJR) 2018: 0.370
Source Normalized Impact per Paper (SNIP) 2018: 0.431

Online
ISSN
1865-7109
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Volume 37, Issue 3

Issues

Relative Stability of ᗒAl—O—Al ᗕ Linkages in Zeolites. A Nonempirical Molecular Orbital Study

Joachim Sauer
  • Zentralinstitut für physikalische Chemie der Akademie der Wissenschaften der DDR, Berlin-Adlershof
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Günter Engelhardt
  • Zentralinstitut für physikalische Chemie der Akademie der Wissenschaften der DDR, Berlin-Adlershof
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
Published Online: 2014-06-02 | DOI: https://doi.org/10.1515/zna-1982-0314

Abstract

Nonempirical quantum chemical STO-3G calculations were performed for cluster models of two oxygen-bridged TO4 tetrahedra (T = Si, Al). The models are based on [(HO)3TOT(OH)3]n− structures and, in case of Al-containing models (n = 1,2), their electric neutrality is ensured by adding positive point charges.

The calculations suggest the occurrence of ᗒAl - O -Al ᗕpairings provided certain electric fields act at the corresponding sites.

About the article

Received: 1981-12-29

Published Online: 2014-06-02

Published in Print: 1982-03-01


Citation Information: Zeitschrift für Naturforschung A, Volume 37, Issue 3, Pages 277–279, ISSN (Online) 1865-7109, ISSN (Print) 0932-0784, DOI: https://doi.org/10.1515/zna-1982-0314.

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© 1946 – 2014: Verlag der Zeitschrift für Naturforschung. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0

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