Knowledge Bank

Charge transfer (CT) probability between Cs and H$3$O$\mathrm{<mrow\; data-mjx-texclass="ORD">+</mrow>}$ was studied. In the experiment a Rydberg type H$3$O molecule is formed in electronically excited state after CT from Cs, following by the dissociation to H$2$O+H. However it is not clear which excited state is a precursor of the dissociation. Electronic structure of H$3$O molecule was investigated by ab initio methods. Couplings between initial and target states were calculated, and charge transfer probabilities were estimated. Calculations show that 4s Rydberg state of H$3$O molecule is the most likely state to be populated in the experiment.