Theoretical study of the global potential energy surface of the [CH3,N,C,S] system in singlet and triplet states

The global potential energy surface (PES) of the [CH3,N,C,S] system in singlet and triplet states, involving 16 isomers and 15 transition structures, is studied at DFT(B3LYP), MP2 and QCISD levels. The stability of these isomers, their isomerizations and dissociations are discussed and theoretical results are consistent with the available experimental ones.