Theoretical Studies on Reaction Mechanisms of HNCS with NH(X3Σ)1

The reaction mechanisms of HNCS with NH(X3Σ) were theoretically investigated. The minimum energy paths (MEP) of the reaction were calculated by using the density functional theory(DFT) at the B3LYP/6-311 ++ G** level. The equilibrium structural parameters, the harmonic vibrational frequencies, the total energies, and the zero-point energies (ZPE) of all the species were calculated. The single-point energies along the MEP were further refined at the QCISD(T)/6-311 ++G** level. It was found that the mechanisms of the HNCS + NH(X3Σ) reaction involve two channels producing the HNC + HNS and the N2H2 + CS products. Channel 1 plays a dominant role and the HNC + HNS are the main products. The reaction is exothermic.