Convergence of electric field and electric field gradient versus atomic basis sets in all‐siliceous and Mg substituted phillipsites

Abstract

Electrostatic potential (EP), electric field (EF), and electric field gradient (EFG) values are calculated in periodic models of magnesium substituted phillipsite (MgPHI) zeolite forms using periodic DFT (PDFT) hybrid B3LYP level with fourteen different basis sets. Relative root mean square differences between the EP, EF, or EFG values estimated between different basis sets are evaluated in several spatial domains available for adsorbate molecules in the zeolite. In these areas, the EF increase in MgPHI is evaluated relative to all-siliceous PHI types. The EP is interpreted in terms of framework ionicity for MgPHI and all-siliceous PHI models. Angular Si-O-Si dependence of the EFG asymmetry at (17)O atoms in all-siliceous zeolites is discussed.