Multiple photofragmentation pathways with different recoil anisotropy from a metal-ion-ligand complex

Spatial recoil anisotropy for a metal-ion-ligand complex after a single photoexcitation process of Mg⁺ -ICH₃ by linearly polarized light was investigated. A density functional theory (DFT) was applied for a geometry optimization. Natural population analysis and configuration interaction singles (CIS) calculations were performed for estimating the charge distribution in the parent ion and the excitation energies from the ground state. It was found that the fragment ions were formed along dissociative potential surfaces which were crossed by the initially excited states, in a much faster process than the rotational period of the complex.