FIG. 17.

Real and imaginary NTOs for the ¹Σ⁺ resonance in C₇N⁻. This state has mixed π → π* and σ → σ* character, as apparent from the participation ratio PR_NTO(γ^Re) ≈ 3. Based on the singular values ${\sigma }_K^{\text{Im}}$, the total width of 0.13 eV can be separated into two contributions, Γ_Σ = 0.10 eV and Γ_Π = 0.03 eV, corresponding to the two decay channels in which the C₇N radical is either formed in the ²Σ⁺ or the ²Π state. Reprinted with permission from W. Skomorowski and A. I. Krylov, J. Phys. Chem. Lett. 9, 4101 (2018). Copyright 2018 American Chemical Society.