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Molecular Dynamics Simulations of Site Geometries of Anthracene in an Argon Matrix

Fraenkel, Ruchama ; Schweke, Danielle ; Haas, Yehuda ; Molnar, Ferenc ; Horinek, Dominik ; Dick, Bernhard



Abstract

Two different mol. dynamics-based models are compared with respect to their ability to predict the no. and the distribution of trapping sites of a mol. in a rare-gas matrix. The two approaches are applied to the same problem: anthracene mols. trapped in an argon matrix. Both methods give a small no. of trapping sites with similar structures, but the distributions of sites in each model are ...

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