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[KG-*3]+[KG-*3]+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[KG-*3]++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.
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