Theoretical studies on spin-vibronic spectra of CH 3 O (X 2 E)

We made an ab initio study of the spin-vibronic couplings in CH 3 O (X 2 E) based on diabatic model. The diabatic potential energy curves were calculated at the level of CASPT2/cc-pvtz. The calculated spin-vibronic energy levels are compared with the experimental data, which indicates that the present calculation has higher accuracy than the previously reported ones.