Fig. 3: Mulliken charges in the ground, intermediate, and final states for Na+[H2O]6 (lower panel) and Mg2+[H2O]6 (upper panel) for the radiative decay of the core hole. | Nature Communications

Fig. 3: Mulliken charges in the ground, intermediate, and final states for Na+[H2O]6 (lower panel) and Mg2+[H2O]6 (upper panel) for the radiative decay of the core hole.

From: Non-local X-ray intermolecular radiative decay probes solvation shell of ions in water

Fig. 3: Mulliken charges in the ground, intermediate, and final states for Na+[H2O]6 (lower panel) and Mg2+[H2O]6 (upper panel) for the radiative decay of the core hole.

The total charge (black) is decomposed into charge on the metal ion (red), and on the water molecules (blue). For both metal ion and water, the final-state charge after both local Kα decay and non-local IRD is shown. The connecting lines are only guides for the eye.

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