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Author(s):   Ignatov, S.K.; Sennikov, P.G.; Razuvaev, A.G.; Chuprov, L.A.; Schrem. O.; Ault, B.S.
Title:   Theoretical Study of the Reaction Mechanism and Role of Water Clusters in the Gas-Phase Hydrolysis of SiCl4
Journal:   J. Phys. Chem. A
Volume:   107
Page(s):   8705 - 8713
Year:   2003
Reference type:   Journal article
Squib:   2003IGN/SEN8705-8713

Reaction:   H2O + H2O + SiCl4HCl + H2O + SiCl3OH
Reaction order:   3
Temperature:   270 - 1200 K
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   Energies and thermodynamic parameters of the elementary reactions involved in the gas-phase hydrolysis of silicon tetrachloride were studied using ab initio quantum chemical methods (up to MP4//MP2/6-311G-(2d,2p)), density functional (B3LYP/6-311++G(2d,2p)), and G2(MP2) theories.Transition state structures are presented and reaction rates through each transition state is graphed for 270-1200 K.

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