Ceramics-Silikáty 38, (3) 167 - 172 (1994) |
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COMPARATIVE STUDY OF THE ELECTROSTATIC POTENTIAL OBTAINED WITH VARIOUS ATOMIC BASIS SETS FOR THE CLUSTER MODEL OF THE TETRAHEDRAL SHEET [Si₂O₅H₂]∝
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Tunega Daniel, Turi Nagy Ladislav, Varga Štefan
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Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská 9, 842 36 Bratislava, Slovak Republic
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Semiempirical (INDO/2) and ab initio (STO-3G, 6-31G and 6-31G* basis sets) quantum chemical calculations were done on the cluster model of the tetrahedral silicate sheet [Si₂O₅H₂]∝. The quality and reliability of electrostatic properties (charges from Mulliken population analysis and the electrostatic potential above the basal oxygen atom) from these calculations are compared. The shape of the semiempirical INDO/2 electrostatic potential for the tetrahedral silicate sheet is also compared, with our previous results for a talc layer. |
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