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Issue 17, 2002
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Theoretical study of adsorption sites and thermodynamics of thionine in zeolite NaY

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Abstract

The hybrid classical/quantum-mechanical dynamic annealing algorithm described recently (M. Müller, H.-J. Bär, S. M. Kast and J. Brickmann, Chem. Phys. Lett., 1999, 311, 485) was applied in a systematic study of the guest–host system thionine in zeolite NaY. Based on the statistical-mechanical analysis of all local minima of the PES the thermodynamics of the system is characterized within a discrete state approximation of the partition function. As a result, three dominant adsorption sites are identified. It is suggested that certain spectroscopic features of the system are readily explained by properties of the two lowest energetic minima.

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Publication details

The article was received on 16 Apr 2002, accepted on 14 Jun 2002 and first published on 31 Jul 2002


Article type: Paper
DOI: 10.1039/B203683E
Citation: Phys. Chem. Chem. Phys., 2002,4, 4212-4217

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    Theoretical study of adsorption sites and thermodynamics of thionine in zeolite NaY

    M. Müller, S. M. Kast, H. Bär and J. Brickmann, Phys. Chem. Chem. Phys., 2002, 4, 4212
    DOI: 10.1039/B203683E

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