Scavenging Kinetics and Diffusion Parameters

For the scavenging reactions (2) and (4), a quasi-unimolecular time-dependent rate constant was used (Eq. 8.22) using a concentration of 1M for HFB and cyclohexane. This gives a scavenging lifetime for e and Solv+ of 100 ps, which is much faster than any other spin dynamic processes, making the spin dynamics of the primary ion-pair unimportant. 

In the simulation, the scavengers were assumed stationary to help simplify the IRT model. For all geminate encounters an encounter radius of 10 A was found acceptable to model the chemistry [27], although the size of this parameter is unimportant for low-permittivity solvents due to the strong Coulombic force. All the simulations have been done using 1x10 realisations, which was found to provide acceptable statistics. 

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