A thermodynamic study of gaseous BaSiO3

The vaporization behaviour of barium silicate has been studied by mass spec trometric measurements. A new, previously unreported species has been ident ified in the gas phase BaSiO3(g). The thermodynamic functions of this subst ance, in the temperature range 298.15 K to 3000 K, have been obtained by De nsity Functional Theory (DFT) calculations. By combining the thermodynamic functions with the enthalpy of formation, obtained with the "second law" en thalpy of sublimation, the formation properties of BaSiO3(g) have been calc ulated. (C) 2000 Academic Press.