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Publisher Summary This chapter is an introduction to the methods currently available to study zeolites theoretically. Whereas some of the methods discussed have been used for more than 25 years, the applications to zeolites, with their large unit cells, are only of quite recent date. For this reason, the possibilities as well as the limitations of the use of computational chemistry in zeolite science are still being assessed. It discusses how different approaches emphasize one or the other aspect and where possible it indicates potential ways for further development. The comparison of spectroscopic measurements on zeolites with theoretical results computed for the same system is a powerful way to progress. The many structures possible for zeolites with non-varying composition such as the silicon zeolites, make them a favoured testing material of interest to inorganic chemistry as a whole. Insight into zeolite lattice stability is important to understand the dependence of zeolite topology on coinposition. It clearly is of relevance if the stability of unknown structures is to be predicted. It is important to realize that because of the microporous nature of the zeolite structure, the channels and cavities will be readily filled with molecules if in contact with a liquid or gas. The chemical potential of the zeolite will depend on zeolite lattice stability as well as on its interaction with the molecules enclosed. |
