Giorgio Visentin

Potential-energy surfaces of water and its molecular ions up to H$_2$O$^{3+}$

We compute the potential-energy surfaces for molecular ions up to H$_2$O$^{3+}$ with any combinations of outer-valence, inner-valence and core holes. To obtain the potential-energy surfaces, we consider several ab initio techniques based on the CASSCF method and benchmark them with respect to the literature. We thus id...