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Semiempirical Quantum-Chemical Calculation of Electrostatic Potential Generated by Idealized Layer of Talc

D. Tunega, L.T. Nagy, and Š. Varga

Department of Physical Chemistry, Faculty of Chemical Technology, Slovak Technical University, SK-812 37 Bratislava

 

Abstract: The electrostatic potential of an isolated layer of talc Mg3Si4O10(OH)2 in idealized structure (layer group symmetry p6mm) was computed using the electron distribution obtained from semiempirical INDO/2 calculation. Cluster of 9348 atoms generated by translational multiplication of identical replicas of a basic motive was used as a model of the two-dimensional infinite layer. The basic motive was selected from the innermost part of the 298 atom layer on which the electronic structure calculations were performed. The model cluster was chosen so as to preserve the symmetry of the whole system, and to include all the non-negligible contributions of the entire layer to the electrostatic potential in the chosen region, with a sufficient accuracy. The knowledge of the electrostatic potential enables to obtain harmonic frequencies of vibration of a proton hypothetically adsorbed in vacuo on the surface of the ideal layer of talc.

Full paper in Portable Document Format: 475a273.pdf

 

Chemical Papers 47 (5) 273–278 (1993)

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