Four-dimensional quantum dynamics of the CH3I/MgO photodissociation

The photodissociation of adsorbed methyl iodide on MgO(001) is investigated using a multi-configuration time-dependent Hartree method. The adsorbate is modeled as a pseudo-diatom initially oriented perpendicular to the surface. The dissociation is restricted in a plane and four Cartesian coordinates are used in the calculation. It is shown that the Hartree-based method provides a tractable solution to the four-dimensional problem which is otherwise difficult to treat with a conventional exact quantum method.