Ab initio investigation of the laser induced desorption of iodine from KI(100)
نویسندگان
چکیده
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, the desorption spectrum and the kinetic energy distribution of the desorbing iodine are reproduced and explained qualitatively.
منابع مشابه
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 approac...
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