THEORETICAL-STUDY OF THE THERMOCHEMISTRY OF MOLECULES IN THE SI-O-H SYSTEM

A self-consistent set of thermochemical parameters for 47 molecules in the Si-O-H system are obtained from a combination of ab initio electr onic structure calculations and empirical corrections. Both stable and radical species are included in the study. Good agreement between the calculations and experimental data for the heat of formation of SiO i s found, while the prediction for SiO2 suggests that accepted literatu re values for the heat of formation of this molecule are too low, in a greement with a recently reported experimental measurement. Results fo r other species in this system are also compared with the literature a nd are found to be in acceptable agreement. Polynomial fits of the pre dicted thermodynamic data over the 300-4000 K temperature range are in cluded in the supporting information.