Theoretical study of the global potential energy surface of the [CH 3,N,C,S] system in singlet and triplet states

Abstract

The global potential energy surface (PES) of the [CH 3,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. It is shown that the chainlike singlet isomer CH 3NCS is the most stable species among all the isomers and the branched-C(CH 3)NS has the lowest energy among the triplet species. The stability of these isomers, their isomerizations and dissociations are discussed and theoretical results are consistent with the available experimental ones.