A negatively charged water cluster is an important species in atmospheric chemistry. Being a nano-scale version of hydrated electron, it shares some of the difficulties in simulating liquid water. Photoelectron spectroscopy has revealed at least two branches of signal peaks, each with its energies proportional to the cluster sizes. This indicates the water clusters can bind an excess electron in different ways. In this work we have performed molecular dynamics with range-separated hydrid functionals to simulate the photoelectron spectroscopy under different thermal conditions. We have shown that the vertical detachment energies of the electron depends on the structure of the water cluster it attaches to, which is in turn mediated by thermodynamic factors.

Using range-separated hybrids for better electron vertical detachment energies in water cluster anions

256th National Meeting (2018)

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