A method for including environment polarization effects in ab initio cluster embedded calculations. Application to the water deprotonation over an ideal AlMgO surface Original Research Article

A method to estimate the polarization contributions to the reaction energy in ab initio model potential embedded cluster calculations is reported. The method is developed in the framework of the theory of the electronic separability and makes use of a perturbational expansion of the interaction energy between the cluster and the environment. In a close way to that proposed by Hliwa, Barthelat and Malrieu to compute dispersion energies, only the polarizabilities of the subunits involved in the environment description and the electric field created by the cluster in this region are needed. The method is tested in the study of the deprotonation reaction over an ideal Al doped MgO (100) surface. By considering different size clusters, an excellent agreement between the variational and perturbational corrections due to the repolarization of the environment is found.