Abstract:In the present work, we investigate how nuclear quantum effects modify the temperature dependent rate constants and, consequently, the activation energies in unimolecular reactions. In the reactions under study, nuclear quantum effects mainly stem from the presence of a large zero point energy. Thus, we investigate the behavior of methods compatible with direct dynamics simulations, the Quantum Thermal Bath (QTB) and Ring Polymer Molecular Dynamics (RPMD). To this end, we first compare them with quantum reacti… Show more
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