Photodissociation of methyl nitrite on Ag(111): Simulation

摘要: The photodissociation dynamics of methyl nitrite, CH3ONO, on Ag(111) have been simulated using a description that models 61 cis–methyl nitrite molecules adsorbed three-layer block Ag(111). Based classical intra- and intermolecular potentials periodic boundary conditions, molecular (MD) simulation led to two domain structures at 100 K: those with CONO planes oriented nearly parallel perpendicular the surface. To simulate NO, many NO trajectories were determined, each carried out as follows. At some instant MD simulation, CH3ONO molecule was randomly selected from within group its internal CH3O–NO bond stretched defined dissociation transition state. nascent given momentum along direction broken translational energies chosen match determined experimentally in collision-free gas phase photodissociation. motion whole adsorbate–subst...