Heats of formation of silicon hydride oxide (SiHnO and SiHnO2) calculated by ab initio molecular orbital methods at the G-2 level of theory

Abstract

To help facilitate the study of the energetics and the mechanism of silane combustion and the oxidation of related silicon species, H m Si-OH n , H m O-SiH n -OH p , and H m Si-O-OH n have been examined by ab initio molecular orbital methods. Geometries have been optimized at the MP2/6-31G(d) level of theory, and vibrational frequencies have been computed at HF/6-31G(d). Heats of formation have been calculated at the G-2 level of theory (estimated mean absolute error of ±2 kcal/mol or less)