Multimolecular clusters: Their isomerism and effective characteristics evaluated by quantum chemistry

Abstract A method is described for processing the enthalpy, entropy, and Gibbs free energy terms of formation of the individual isomers of n‐particle clusters obtained by means of quantum‐chemical calculations, to enable a comparison of these partial theoretical characteristics with the overall experimental ones. The general scheme of weighting treatment is illustrated by examples based on recent quantum‐chemical results of studies of isomeric forms of (NO)2, (H2O)5 and (D2O)5, and CH3OH · 3H2O and CH3OH · 6H2O clusters.