Premium
Point atomic multipole moments for simulation of electrostatic potential and field in all‐siliceous zeolites
Author(s) -
Larin Alexander V.
Publication year - 2011
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.21830
Subject(s) - multipole expansion , mulliken population analysis , electrostatics , computation , molecular dynamics , field (mathematics) , physics , density functional theory , chemistry , statistical physics , quantum mechanics , mathematics , algorithm , pure mathematics
Abstract Calibration method of atomic multipole moments (AMMs) is presented with respect to geometries of all‐siliceous zeolite models obtained with X‐ray diffraction (XRD) methods. Mulliken atomic charges and AMMs are calculated for all‐siliceous types possessing small size elementary unit cells at the hybrid density functional theory (DFT) (B3LYP) and general gradient approximation (GGA) Perdew‐Burke‐Ernzerhof (PBE) levels and then used to fit the dependences versus geometry variables for the Mulliken charges and versus special coordinate for the AMMs. Fitted and exact charges and AMMs are used to compute electrostatic potential (EP) and electric field (EF) for all‐siliceous zeolites with CRYSTAL. A possibility of application of the point AMMs to quantum mechanical/molecular mechanics computations or classic simulation of physical adsorption is evaluated. The considered models expand over wide range of structural parameters and could be applied even to amorphous all‐siliceous systems. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011