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)
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