Prefulvene, ground state

Figure 18. Schematic representation of potential minima, saddle points (SP) and barriers (A) on the S0 and Sj (Blu) states of benzene along the reaction path to the ground state of prefulvene (M"). (From ref. [72] with permission.)...

We now explain how the main features of the prefulvene conical intersection in benzene photophysics can be deduced. Referring to Figure 3.15, the ground state of benzene is A - - B (the sum of the two Kekule stmctures) and the vertically excited Si state is just A — B. 

Table 3.4 SA2-CASSCF and XMCQDPT2 prefulvene MECl and TS energies in eV, relative the ground state equilibrium geometry...

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