摘要
Ab initio study on the reaction or the ground state (a3F) and excited state (a1D) or La+with methane has been Performed. performed. channel on the singlet and triplet potential energysurface (PES) has been examined and the reaction mechanism are discussed. Comparisons betweensinglet and triplet PESs show that the ex￣ state (aiD) of La+ is more r￣ than its groundstate (a3F) due tO the SPin quantum number conservation with the more stable insertion intermediate for excited state (1D), which is in good agreement with the experiment.
Ab initio study on the reaction or the ground state (a3F) and excited state (a1D) or La+with methane has been Performed. performed. channel on the singlet and triplet potential energysurface (PES) has been examined and the reaction mechanism are discussed. Comparisons betweensinglet and triplet PESs show that the ex￣ state (aiD) of La+ is more r￣ than its groundstate (a3F) due tO the SPin quantum number conservation with the more stable insertion intermediate for excited state (1D), which is in good agreement with the experiment.
