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/content/aip/journal/jcp/144/10/10.1063/1.4943128
2016-03-08
2016-12-07

Abstract

Understanding the role of reactant ro-vibrational degrees of freedom (DOFs) in reactiondynamics of polyatomic molecular dissociation on metal surfaces is of great importance to explore the complex chemical reaction mechanism. Here, we present an expensive quantum dynamics study of the dissociativechemisorption of CH on a rigid Ni(111) surface by developing an accurate nine-dimensional quantum dynamical model including the DOF of azimuth. Based on a highly accurate fifteen-dimensional potential energy surface built from first principles, our simulations elucidate that the dissociation probability of CH has the strong dependence on azimuth and surface impact site. Some improvements are suggested to obtain the accurate dissociation probability from quantum dynamics simulations.

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