Abstrakt
Understanding of interactions between molecules and surfaces are important for catalysis and the process of ice formation. Our aim is using recently developed theoretical methods such as random phase approximation (RPA) to develop efficient techniques for calculating adsorption energies.
Also we use couple-cluster method (CC) which provides possibility to obtain reference quality data. Combination of two different methods - RPA, implying periodic structure and finite cluster will allow to clarify the avenues for leveling disadvantages of two distinct approaches.
The adsorption energy is implied to be equal to the sum of energy of the periodic structure, calculated by RPA and difference between energies of finite cluster, obtained with two above methods. For this we will use specialized software, actually VASP and Molpro packages.
We present our initial results for water adsorption on MgO.