Computational studies on microhydrated metal oxide clusters in the gas phase (D02)

点击翻译按钮获取中文摘要

After having studied the structure of small aluminium and iron oxide hydrates in the first funding period, the focus of the upcoming period will shift to the investigation of (i) the structures of binary metal oxo hydrates of aluminium and iron, (ii) dynamic processes of the dissociation of the water molecules upon adsorption, (iii) the magnetic behaviour of the iron-oxo clusters in inorganic compounds and their hydration. Computational methods of all work packages will include DFT calculations for simulating IR spectra, a genetic algorithm for the global minimum structure search, and multi-reference methods for computing magnetic properties.