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A comparative computer modelling study of spectral characteristics of cation exchanged zeolite Y

✍ Scribed by Knut Krause; Ekkehard Geidel; Joachim Kindler; Horst Förster; Konstantin S. Smirnov

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
669 KB
Volume
12
Category
Article
ISSN
0924-2031

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✦ Synopsis

Vibrational spectra of alkali metal exchanged zeolite Y were studied by means of lattice energy minimization and molecular dynamics. Results of the study show that the mid-infrared spectra are better reproduced with a valence force field used in MD calculations in comparison to the data calculated with the shell model employed in the energy minimization procedure. Both methods describe the infrared spectra in the far-infared region well. The calculations reveal that no band in the far-infrared region can be unambiguously assigned to cationic vibrations at a specific site.

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