Fig. 4: Calculated potential-energy curves (PECs) of singly- and doubly-ionized water dimer along the proton transfer coordinate. | Nature Communications

Fig. 4: Calculated potential-energy curves (PECs) of singly- and doubly-ionized water dimer along the proton transfer coordinate.

From: Intermolecular Coulombic decay in liquid water competes with proton transfer and non-adiabatic relaxation

Fig. 4

The intensity map shows pole strengths of the singly-ionized states in the inner-valence spectral region, manifesting a breakdown of the molecular-orbital picture. Solid and dashed red lines correspond to the few lowest-lying singlet and triplet doubly outer-valence-ionized states, respectively. The energies of the PECs are indicated in red. The configuration of the PECs are labeled in Table 1.

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