Inorganic Chemistry Commons^™

Thermal Decomposition Of Silane, Mark S. Gordon, David R. Gano, J. Stephen Binkley, Michael J. Frisch

Mark S. Gordon

The essential features of the potential energy surface for the thermal decomposition of silane have been calculated with extended basis sets, augmented by correlation corrections. It is predicted that the transition state for the molecular elimination lies 56.9 kcaljmol above silane. For the reverse reaction, the transition state is less than 2 kcal/mol above the separated fragments, silylene and molecular hydrogen, but 4.8 kcal/mol above a long-range potential well. In the latter, the silylene-H2 separation is 1.78 A, and the bond in H2 has stretched by more than 0.05 A. This indicates a significant electronic interaction between the fragments even …