TY - JOUR
T1 - Theoretical study of the global potential energy surface of the [CH3,N,C,S] system in singlet and triplet states
AU - Fu, Zhen
AU - Pan, Xiu mei
AU - Li, Ze sheng
AU - Sun, Chia chung
AU - Wang, Rong shun
PY - 2006/10/19
Y1 - 2006/10/19
N2 - 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. It is shown that the chainlike singlet isomer CH3NCS is the most stable species among all the isomers and the branched-C(CH3)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.
AB - 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. It is shown that the chainlike singlet isomer CH3NCS is the most stable species among all the isomers and the branched-C(CH3)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.
UR - https://www.scopus.com/pages/publications/33749078759
U2 - 10.1016/j.cplett.2006.07.103
DO - 10.1016/j.cplett.2006.07.103
M3 - Article
AN - SCOPUS:33749078759
SN - 0009-2614
VL - 430
SP - 13
EP - 20
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -