Theoretical study of the solvation of nitrogen. Two different approaches

Abstract Two different approaches were used for a theoretical study of the solvation of N2, with HF, H2O, NH3, CH4 as solvents. In the first approach, the contour maps of orientationally optimized interaction energy between N2 and one solvent molecule were computed by fast semiempirical methods (Extended Hückel and CNDO/2) in order to find a reliable but not too expensive calculation method for solvation models. In the case of the N2-H2O system, an ab initio map was also evaluated for comparison. The second approach is based on the building up of clusters with one molecule of N2 surrounded by a number (2 to 8) of solvent molecules and finding the structure of such clusters by energy minimization. From the structures obtained it results that they are determined mainly by steric factors, so that clusters optimized by means of different methods are similar, despite the remarkable differences in the maps.