Chapter 20 Applications of quantum chemical methods in zeolite science

摘要: Enormous developments in experimental techniques led to increased resolution of numerous experiments. As a result, detailed information about various zeolite properties is now experimentally available. However, interpretation data often very difficult or at least not straightforward. One the major problems lack knowledge framework aluminum distribution and structural details extra-framework species. This chapter reviews reliability methods for electronic structure calculations models used apply them zeolites. Only traditional ab initio methods—that is, Hartree-Fock (HF) plus electron correlation, based on density functional theory (DFT) have been discussed. The describes periodic, cluster, combined their suitability investigating has applications focus two science: (1) finding that are otherwise hardly accessible from experiment, (2) reaction energies barriers. Computational results evaluated comparison with available data.