DFT Investigation on the Production Channels for the Reaction of SiN and ClO

The mechanism of the reaction between SiN radicals and ClO radicals had been investigated theoretically using ab initio and density functional theory( DFT). The geometries of the reactants,intermediates,transition states,and products were optimized at the B3 LYP /6-311 + + G( d,p) level of theory. Stationary points of the reaction channels were detected by the frequency analysis and the connecting relationship between the transition state and the reactants,products were confirmed by the intrinsic reaction coordinate. The single point energies of the species at all stationary points were corrected at the CCSD( T) /ccpVTZ level of theory. The results indicated that the reaction of SiN with ClO could be occurred in both the single and triplet reaction channels,the path( 1) and( 2) of singlet reaction channel are dominant,and1P4 is the main product.