THEORETICAL-STUDY OF THE THERMOCHEMISTRY OF MOLECULES IN THE SI-B-H-CL SYSTEM

A self-consistent set of thermochemical parameters for about 100 molec ules in the Si-B-H-Cl system is obtained using a combination of ab ini tio electronic structure calculations and empirical corrections (the B AC-MP4 method). The species include stable and radical species as well as a few transition states. Trends in calculated heats of formation, bond dissociation enthalpies, and heats of reaction for various molecu lar decomposition channels are discussed, Silylboranes are most Likely to decompose via the elimination of I-H, HCl, or silylenes, The prese nce of the B atom reduces the energy required for the 1,1 elimination of H-2 from the Si atom, relative to the analogous reaction in disilan e.