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  • Title: Photodesorption mechanism of water on WO3(001) - a combined embedded cluster, computational intelligence and wave packet approach.
    Author: Teusch T, Klüner T.
    Journal: Phys Chem Chem Phys; 2020 Sep 08; 22(34):19267-19274. PubMed ID: 32815960.
    Abstract:
    In this work we investigate the mechanism of photodesorption of water from a WO3(001) surface by theoretical calculations, applying an embedded cluster model. Using the CASSCF method, we have calculated both the ground state as well as the energetically preferred charge-transfer state in three degrees of freedom of the water molecule on the surface. The calculated potential energy surfaces were afterwards fitted with a neural network optimized by a genetic algorithm. A final quantum dynamic wave packet study provided insight into the photodesorption mechanism.
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