Ab initio study on the reaction of Sc++CH4->Sc+-CH2+H-2

An ab initio study on the reaction of the ground state (D-3) and the excited state (D-1) of Sc+ with methane was performed. Reaction channels on the singlet and triplet potential surface (PES) and the reaction mechanism are examined and discussed. Three regions of the potential surface was studied: the molecular complex, the C-H insertion products, and the transition states for the reaction. Comparisons between singlet and triplet PESs show that the excited state (1D) of Scf has more reactivity with methane than does the ground state (D-3) due to the spin quantum number conservation with the more stable insertion intermediate. (C) 1997 John Wiley & Sons, Inc.