Theoretical Studies on the Reaction Mechanism of N and CS_2

The reaction of N and CS_2 was studied using the density functional method at B3LYP(full)/6-311+G~* and CCSD(T)/6-311+G~*level. Three reaction channels to form CS + NS, NCS + S and CN + S_2 were found. The transition states were obtained by the QST2(or QST3) method and proved by IRC calculations. The reaction channel (1), N + CS_2→CS + NS, is easier to be achieved than the other two because of its low energy barrier. The result is in agreement with the experimental observations. At the same time, the information for the reaction mechanism was discussed exhaustively.