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

在第一个资助期研究了小的铝和铁氧化物水合物的结构后，下一个资助期的重点将转移到研究(i)铝和铁的二元金属氧水合物的结构，（ii）水分子在吸附时解离的动态过程，（iii）铁-氧簇在无机化合物中的磁性行为及其水合作用。所有工作包的计算方法将包括用于模拟红外光谱的DFT计算，用于全局最小结构搜索的遗传算法，以及用于计算磁性的多参考方法。

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.