H2O2 adsorption on the ice Ih surface. Theoretical study with systematic assessment of the orientation isomerism of the hydrogen bond network

Semiempirical (PM3) and DFT (B3LYP/6-31++G(d,p)) calculations of the structure and energies of the variety of water clusters modeling 4680 fragments of the ice surface with different topology of the hydrogen bond network have been performed in order to analyze the contributions of various orientational isomers into the energy distributions of clusters and their impact onto the adsorption ability relatively to the H 2 O 2 molecule. It was found that, in the framework of the considered model, only several kinds of surface patterns among all the possible structures have significant thermodynamic weights and, thus, have the maximum contributions into the adsorption energy. Structural and energetic properties of the adsorption complexes formed by H 2 O 2 molecule with the most favourable fragments of the ice surface are analyzed on the basis of B3LYP/6-311++G(2d,2p) calculations.