Figure 11.

(A, B) Adiabatic ground state curves ^ROG₁ for ^ROPP₄^+• and ^ROPP₅^+• (thick solid lines) and their components G^PpP (stabilization due to poly-p-phenylene chain, thin solid lines) and G^RO (stabilization due to end-capping groups, dash-dotted lines) and (A′, B′) their first derivatives (thick solid lines) interpreted as forces acting on the hole, F. Positive values of F correspond to forces pushing the hole to the left, and negative, to the right. Dominant components of the total force are shown as thin solid lines, and smaller, as dashed lines; the gray arrows represent the overall force direction. See also Figures S29–S32 in the Supporting Information.