Applications of quantum chemical methods in zeolite science

Abstract

This chapter discusses various applications of quantum chemical methods in zeolite science. The chapter discusses traditional ab initio methods and the methods based on the density functional theory. Periodic, cluster, and combined models are described and their suitability for investigation of various properties is also discussed. Understanding the assumptions in computational models is crucial for the judgment of the reliability of obtained results. The chapter also discusses various methods and models that are used for zeolite modeling. Models used in the zeolite science can be divided into two categories: (1) models that do not explicitly consider any electron in the system (molecular mechanics, interactions described with interatomic potential functions), and (2) models that explicitly consider part of the electrons in the system (either at semi empirical level or at ab initio level). The chapter provides an overview of quantum chemical approaches and models available for zeolite modeling.