Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory

摘要: The charge-transfer (CT) together with the polarization energy appears at second and higher orders in symmetry-adapted perturbation theory (SAPT). At present there is no theoretically compelling way of isolating that simultaneously basis-set independent applicable for arbitrary intermolecular separation. We argue can be interpreted as a tunneling phenomenon therefore defined via regularized SAPT. This leads to physically convincing, basis-independent definition captures subtleties process, such asymmetry forward backward charge transfer, well secondary transfer effects. With this damping needed models determined level confidence hitherto not possible.