Three theoretical methods were combined to analyze the complex stability of benzene-argon (BAr), fluorobenzene-argon (FAr), and p-difluorobenzene-argon (DAr) in terms of dispersive, inductive, and exchange repulsion forces. First, by applying the conventional supermolecular (SM) approach various complex properties were determined. Following this, the latter was decomposed into dispersive, inductive, and repulsive contributions employing symmetry adapted perturbation theory (SAPT). Finally, by merging the SM and SAPT results with the electron density analysis of Kraka and Cremer, a unified description of the three complexes was obtained.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry