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

Ab initio electronic structure calculations coupled with empirical corrections are used to obtain a self-consistent set of heats of formation for molecules in the series HnSi(CH3)m and HnSiCHm (n, m = 0-4). Heats of formation are also reported for silylethylenes and silylacetylenes in the series H2C = CHSiHn and HC = CSiHn (n = 0-3), and for H(CH3)Si = CH2, (CH3)2Si = CH2, and 1,2-dimethyldisilane. Gibbs free energies as a function of temperature and standard entropies are given for all molecules in the study.