Predicted Heat of Formation of Several Si-Cl-O-H and Ti-Cl-O-H Species

摘要

The heat of formation at 298K of several possible SiCl4/O2/H2 and TiCl4/O2/H2 species have been calculated by using Moeller-Plesset perturbation theory (MP2) with 6-31G(3df,2p) basis set. The calculated heats of formation are compared to literature values where available and previous calculations that used bond order corrections to empirically improve the heat of formation calculated by Moeller-Plesset perturbation theory. The known species are found to be predicted with fair agreement to theory except for Ti species that contain oxygen double bonds such as TiO2 and TiOCl2.