IRT Algorithm Stealing Reactivity

During the course of this work, it was found that although the IRT algorithm can accurately simulate the overall kinetics of ion-pair recombination, it cannot accurately calculate the yields of geminate or cross-recombination products. For example, if the cation hj has a geminate partner, and there is also another hj near the vicinity, the IRT algorithm tends to overestimate the hj + reaction (cross-recombination) over the ht + e7 reaction (geminate recombination) as shown in Fig. 8.20. This effect 

Experimental and simulated TR MFE curve shown were extracted from reference [34]. 

A simple correction to the IRT algorithm has been developed in this work, which allows the correct recombination kinetics to be obtained irrespective of the distribution of the e] from its geminate partner. The pseudo-algorithm proceeds as follows  

Generate the normal reaction times conditioned on the initial distance. 

If the geminate reaction time T is greater than the cross reaction time 72, then it is necessary to check whether the geminate distance rgem was less than the cross distance raoss- 

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