NO in Kr and Xe solids: Molecular dynamics and normal mode analysis

Molecular Dynamics Simulations of the shell dynamics and normal mode analysis (NMA) are carried out to study Rydberg photoexcitation of NO in Xe and Kr solids. In the case of the NO doped Kr system we have completed a previous study on shell dynamics by focusing only on the NMA, however, in the case of the NO doped Xe system we have carried out both studies: shell dynamics and NMA. For this purpose, we have used fitted Lennard-Jones potential parameters for NO(A2Σ+)-Kr and NO(A2Σ+)-Xe interactions since they have not been reported in literature. These parameters were fitted taking into account the match of simulation results to the available spectroscopic data. The dynamics of the Xe-NO matrix yielded a great dispersion in the trajectories and a slower medium response with respect to Kr-NO matrix. The NMA have allowed us to explain the immediate shell dynamics after photoexcitation, showing the validity of harmonic approximation of potentials. The results are shown comparatively with the rest of the studied matrices (Ar-NO and Ne-NO).