Point atomic multipole moments for simulation of electrostatic potential and field in all-siliceous zeolites

Journal of Computational Chemistry

Volumn 32, Issue 11, 2011, Pages 2459-2473

  Larin, Alexander V ^a  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

all siliceous; electric field; electrostatic potential; multipole moments; periodic condition; zeolite

Indexed keywords

ALL-SILICEOUS; ATOMIC MULTIPOLE MOMENTS; CALIBRATION METHOD; ELECTROSTATIC POTENTIAL; ELECTROSTATIC POTENTIALS; GENERAL GRADIENT APPROXIMATION; HYBRID DENSITY FUNCTIONAL THEORY; MULLIKEN ATOMIC CHARGES; MULTIPOLE MOMENTS; PERDEW-BURKE-ERNZERHOF; PERIODIC CONDITIONS; PHYSICAL ADSORPTION; QUANTUM MECHANICAL; SMALL SIZE; STRUCTURAL PARAMETER; UNIT CELLS;

ADSORPTION; ATOMS; COMPUTATIONAL GEOMETRY; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELDS; SILICATE MINERALS; X RAY DIFFRACTION; ZEOLITES;

COMPUTER SIMULATION;

EID: 79958779666     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21830     Document Type: Article

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