Potential energy surfaces of low-lying excited states of CH3I have been calculated for symmetric (C3v) and bent (Cs) dissociation using the ab initio CI method with the effective spin-orbit Hamiltonian. A small but significant bending torque arises for the A′ surfaces near the 3E-2A1 conical intersection, which can be the origin of the CH3 rotational excitation observed in CH3I photodissociation.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry