This collaboration with the experimental group of Craig Murray (UC Irvine) investigates the photolysis of CH2I2, an important source of iodine atoms in the marine boundary layer.
The major theoretical contribution was to look at the potential energy curves of the molecule with respect to C–I bond elongation (pictured). The large number of low-lying electronic states required MRCI-F12 calculations of the spin-free levels, before a treatment of spin-orbit coupling. Only the lines plotted with additional symbols have appreciable transition dipole moments with respect to the electronic ground state.
Near-UV photodissociation dynamics of CH2I2. B. W. Toulson, J. P. Alaniz, J. G. Hill and C. Murray, Phys. Chem. Chem. Phys., 2016, 18, 11091.