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Chemical Dynamics Study of NO Scattering from a Perfluorinated Self-Assembled Monolayer

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journal contribution
posted on 2011-12-08, 00:00 authored by Juan J. Nogueira, Zahra Homayoon, Saulo A. Vázquez, Emilio Martínez-Núñez
In this paper, the dynamics of NO scattering off a perfluorinated self-assembled monolayer was studied by means of chemical dynamics simulations. An analytical function was developed for the interaction between the projectile and the surface, based on focal point-CCSD(T)/CBS ab initio results. The trajectories that perform a minimum number of moderate changes in the direction of the rotational angular momentum J provide thermal accommodation of the rotational degrees of freedom, whereas those that suffer abrupt changes in J do not thermalize rotation. This analysis provides better thermalization coefficients than previous analysis based on changes in the direction of the velocity vector of the projectile in the perpendicular direction. An energy transfer model is presented that fits very well the simulation results. Analysis of the stereodynamics of the scattered projectiles indicates that there is a preference for corkscrew and cartwheel topspin rotational motions. The simulation results agree very well with previous experimental data on NO scattering off a similar surface.