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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 + H2O + SiCl4 → HCl + H2O + H2O + SiCl3OH
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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