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Vibrational Spectroscopy of Zeolites

Theory Versus Experiment

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Molecular Spectroscopy—Experiment and Theory

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 26))

Abstract

In this chapter, the ab initio calculations have been used to analyze the structural properties and vibrational spectra of selected zeolites. The spectra obtained as a result of theoretical calculations along with their interpretation were used to describe the experimental spectra of real zeolite structures. Presented results show that in the experimental spectra of zeolites one can distinguish the bands associated with characteristic vibrations of a bigger element of the structure, composed of tetrahedra, the primary building blocks. It was also shown that the composite envelopes of particular bands are significantly affected by component bands associated with characteristic vibrations of building units that form zeolite structures.

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Acknowledgements

This work was partially supported by the National Science Centre, Poland, under grant No. 2015/17/B/ST8/01200.

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Authors and Affiliations

  1. Faculty of Materials Science and Ceramics, AGH University of Science and Technology, 30 Mickiewicza Av., 30-059, Krakow, Poland

    Magdalena Król, Andrzej Koleżyński, Andrzej Mikuła & Włodzimierz Mozgawa

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  1. Magdalena Król
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  2. Andrzej Koleżyński
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  3. Andrzej Mikuła
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Correspondence to Magdalena Król .

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  1. Faculty of Materials Science and Ceramics, AGH University of Science and Technology, Kraków, Poland

    Andrzej Koleżyński

  2. Faculty of Materials Science and Ceramics, AGH University of Science and Technology, Kraków, Poland

    Magdalena Król

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Król, M., Koleżyński, A., Mikuła, A., Mozgawa, W. (2019). Vibrational Spectroscopy of Zeolites. In: Koleżyński, A., Król, M. (eds) Molecular Spectroscopy—Experiment and Theory. Challenges and Advances in Computational Chemistry and Physics, vol 26. Springer, Cham. https://doi.org/10.1007/978-3-030-01355-4_10

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