Charakterystyka oddziaływań międzycząsteczkowych : od dimerów do modeli mikrosolwatacyjnych

Intermodular interactions play an important role in many processes at the molecular level. In the contemporary science, there is a growing interest concerning the characteristics of such interactions. Therefore, the computational chemistry can provide answers to many questions, which could not be answered using experimental methods. The Symmetry-Adapted Perturbation Theory (SAPT) method was applied to characterize the energy partitioning in dimers, trimers and microsolvation models. The investigated complexes belong to various classes of compounds, e.g. • dimers of: NH₃ ˑˑˑHX, HF-pyridine, cycloalkanes, hypohalous acids; • trimers of: NH₃ ˑˑˑNH₃ˑˑˑHF or NH₃ˑˑˑHFˑˑˑHF; • microsolvation models (biotin - water molecules). The current study summarizes recent years of our research devoted to the intermolecular interactions.