Cation-π interactions: accurate intermolecular potential from symmetry-adapted perturbation theory.


Symmetry-adapted perturbation theory (SAPT) is used to decompose the total intermolecular interaction energy between the ammonium cation and a benzene molecule into four physically motivated individual contributions: electrostatics, exchange, dispersion, and induction. Based on this rigorous decomposition, it is shown unambiguously that both the… (More)
DOI: 10.1021/jp403578r