Ab initio investigation of the laser induced desorption of iodine from KI(100)
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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, we reproduce and explain qualitatively the desorption spectrum and the kinetic energy distribution of the desorbing iodine. PACS 68.43.Bc; 31.15.Qg; 31.50.Gh
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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