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Updated: Dec 11, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Photodesorption mechanism of water on WO3(001) - a combined embedded cluster, computational intelligence and wave
Thomas Teusch1, Thorsten Klüner1
1Department of Chemistry, Carl von Ossietzky University Oldenburg, 26129 Oldenburg, Germany. thorsten.kluener@uni-oldenburg.de.
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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