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Convergence of electric field and electric field gradient versus atomic basis sets in all‐siliceous and Mg substituted phillipsites
Author(s) -
Larin A. V.,
Sakodynskaya I. K.,
Trubnikov D. N.
Publication year - 2008
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20973
Subject(s) - electric field gradient , electric field , basis (linear algebra) , chemistry , zeolite , convergence (economics) , asymmetry , field (mathematics) , molecule , computational chemistry , molecular physics , physics , mathematics , geometry , quantum mechanics , pure mathematics , organic chemistry , economics , economic growth , catalysis
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 SiOSi dependence of the EFG asymmetry at 17 O atoms in all‐siliceous zeolites is discussed. © 2008 Wiley Periodicals, Inc. J Comput Chem 2008