Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds

Figure 1

(a) A schematic one-dimensional curve of two coupled adiabatic PESs, (b) an example of 𝐹^AMF for the PESs in (a), and (c) comparisons between stationary points on 𝐹^AMF (with 𝛼=30 kJ/mol) and those on the S₁-PES of H₂CO (see Section 2.4 for the ab initio calculation level). Each structure shown in (c) corresponds to S₁-MIN, S₁-TS, and S₀/S₁-MSX (conical intersection), respectively, and stationary structures on 𝐹^AMF are overlapped in black behind them. At S₁-MIN and S₁-TS, the stationary structures on 𝐹^AMF are identical to them within the convergence criteria (see text) of geometry optimization and cannot be seen. 𝐹^AMF-MIN can barely be seen behind S₀/S₁-MSX.

(a)

(b)

(c)