AB-INITIO STUDY ON THE REACTION OF SC-]SC+-CH2+H-2(+CH4)

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