An ab initio molecular orbital study of the thermal decomposition of fluorinated mono silanes, SiH4-nFn (n = 0-4)

Abstract

The reactants, clusters, transition structures, and products for the various channels for the thermal decomposition of SiH 4-n F n were optimized at the HF/6-31G * level. The electron correlation contributions were calculated at MP4/6-31G * and MP4/6-31G ** levels. In the decomposition of SiH 4 , SiH 2 +H 2 is favored over SiH 3 +H