Water and hydrogen sulfide bind with the atomic cations in the first three rows of the periodic table. While the strength of the binding varies between atoms, explicitly correlated coupled cluster theory computations show that the input of energy is necessary to dissociate these bonds even for noble gas atoms. The most exciting systems have shallow entrance potential energy surfaces (PESs), lying above deeper wells of a different spin. Such wells are shown explicitly for H2OO+, H2SS+, and H2OS+, where relaxed PESs of the heavy atom bond lengths indicate that quartet states will cross more deeply-bound doublet states, allowing for easier association than dissociation. In cold and diffuse astrophysical regions, these associations could lead to the formation of novel compounds involving water or hydrogen sulfide that could provide a foundation for a rich chemistry. Recent work has hypothesized that oxywater may be an intermediate in the formation of molecular oxygen in comets, and this work supports such a conclusion from a molecular cation perspective.

Binding of the atomic cations hydrogen through argon to water and hydrogen sulfide

2019 Spring National Meeting

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