2020
DOI: 10.48550/arxiv.2005.13314
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Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions

Yair Litman,
Mariana Rossi

Abstract: The nuclear tunneling crossover temperature (Tc) of hydrogen transfer reactions in supported molecular-switch architectures can lie close to room temperature. This calls for the inclusion of nuclear quantum effects (NQE) in the calculation of reaction rates even at high temperatures. However, standard computations of NQE relying on parametrized dimensionality-reduced models, quickly become inadequate in these environments. In this letter, we study the paradigmatic molecular switch based on porphycene molecules… Show more

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