Asymmetric open shell

The calculations with open shells showed a drastically different PEP pattern. Here, the reaction pathway is different (through the asymmetrical TS with coordinates about 1.9 and 3.1) according to the UB3LYP data, PEP has two saddles. Here, the reaction pathway from the complex to ozonide is feasible both through symmetrical and asymmetrical TS (Figure 3). 

Figure 4 shows the TS geometry determined by methods applicable to cases with open shells. This state is asymmetrical and of the biradical nature this is evidence for the reaction proceeding by the mechanism described in [15]. This state may be referred to as TS2 its parameters are listed in Table 5. 

The effective Zeeman Hamiltonian for an asymmetric top molecule in an open-shell state has been given by several authors in the literature, for example Pryce [50Pry] or Bowater, Brown, and Carrington [73 Bow], The operator can be written in Cartesian tensor notation as [80Eve] ... 

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