ChimieAnglais
Publié in Corin Wagen

Modeling ion-pair association/dissociation is an incredibly complex problem, and one that's often beyond the scope of conventional DFT-based techniques. (This study is a nice demonstration of how hard modeling ion-pairing can be.) Nevertheless, it's still often important to gain insight into what the relative energy of solvent-separated ion pairs and contact-ion pairs might be; are solvent-separated configurations energetically accessible or not?