Electric field convergence versus atomic basis sets in all-siliceous zeolites
Corresponding Author
A. V. Larin
Department of Chemistry, Lomonosov Moscow State University, 119992, Moscow, Russia
Department of Chemistry, Facultés Universitaires Notre Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur, Belgium
Department of Chemistry, Lomonosov Moscow State University, 119992, Moscow, RussiaSearch for more papers by this authorD. N. Trubnikov
Department of Chemistry, Lomonosov Moscow State University, 119992, Moscow, Russia
Search for more papers by this authorD. P. Vercauteren
Department of Chemistry, Facultés Universitaires Notre Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur, Belgium
Search for more papers by this authorCorresponding Author
A. V. Larin
Department of Chemistry, Lomonosov Moscow State University, 119992, Moscow, Russia
Department of Chemistry, Facultés Universitaires Notre Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur, Belgium
Department of Chemistry, Lomonosov Moscow State University, 119992, Moscow, RussiaSearch for more papers by this authorD. N. Trubnikov
Department of Chemistry, Lomonosov Moscow State University, 119992, Moscow, Russia
Search for more papers by this authorD. P. Vercauteren
Department of Chemistry, Facultés Universitaires Notre Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur, Belgium
Search for more papers by this authorAbstract
The electrostatic potential (EP) and electric field (EF) are calculated in the TON and CHA zeolites using periodic hybrid B3LYP, PBE, and PW91 functionals considering eight basis sets. Relative root mean square differences between the EP or EF values estimated between the different basis sets are evaluated in several domains available for adsorbate molecules in both zeolites. The EP is interpreted in terms of ionicity of the framework. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008
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