Ab initio investigation of the laser induced desorption of iodine from KI(100)

Based on potential–energy curves that were derived from ab initio calculations within the framework of many-body perturbation theory, mixed quantum–classical simulations have been performed to understand the dynamics of the photodesorption process of iodine from KI(100). Dissipation and recoil processes were included by adding a surface oscillator to the ab initio potentials. Using this approach, we reproduce and explain qualitatively the desorption spectrum and the kinetic energy distribution of the desorbing iodine.