Ab Initio energetics of SiO bond cleavage

作者：Huehn Carolin; Erlebach Andreas; Mey Dorothea; Wondraczek Lothar; Sierka Marek^*

来源：Journal of Computational Chemistry, 2017, 38(27): 2349-2353.

DOI：10.1002/jcc.24892

• ab initio method
• CCSD(T)
• activation energy
• dissociation energy
• silica

A multilevel approach that combines high-level ab initio quantum chemical methods applied to a molecular model of a single, strain-free SiOSi bridge has been used to derive accurate energetics for SiO bond cleavage. The calculated SiO bond dissociation energy and the activation energy for water-assisted SiO bond cleavage of 624 and 163 kJ mol(-1), respectively, are in excellent agreement with values derived recently from experimental data. In addition, the activation energy for H2O-assisted SiO bond cleavage is found virtually independent of the amount of water molecules in the vicinity of the reaction site. The estimated reaction energy for this process including zero-point vibrational contribution is in the range of -5 to 19 kJ mol(-1).

• 出版日期2017-10-15