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FIG. 2.

Overview of energy and structural changes upon elongation of the O4–HO4 bond. ΔE is considered relative to the PrimCat+ binding energy (−2222.707 atomic units). Optimized points corresponding to the PrimCat+ and RHop+ structures are indicated by a circle. Arrows point out proton transfers. For O4, HO4, Oa, Ha1, Ob and Hb, absolute distances are plotted with respect to Oc. The gray highlighted regions indicate the main location of the positive charge

Overview of energy and structural changes upon elongation of the O₄–H_O4 bond. ΔE is considered relative to the PrimCat⁺ binding energy (−2222.707 atomic units). Optimized points corresponding to the PrimCat⁺ and RHop⁺ structures are indicated by a circle. Arrows point out proton transfers. For O₄, H_O4, O_a, H_a1, O_b and H_b, absolute distances are plotted with respect to O_c. The gray highlighted regions indicate the main location of the positive charge

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