Development of a fully coupled diabatic spin-orbit model for the photodissociation of phenyl iodide.

The theoretical treatment of the quantum dynamics of the phenyl iodide photodissociation requires an accurate analytical potential energy surface (PES) model. This model must also account for spin-orbit (SO) coupling. This study is the first step to construct accurate SO coupled PESs, namely, for the C-I dissociation coordinate.