Ab initio MO study of the thermal decomposition of fluorinated disilanes, Si2H6-nFn (n = 0, 1, 2)

Abstract

The reactants, transition structures, and products for the various channels for the thermal decomposition of Si 2 H 6-n F n were optimized at the HF/3-21G and HF/6-31G * levels. The electron correlation contributions were calculated at the MP4/6-31G * level with the zero-point energies at the HF/3-21G level