Reactive Products New IRT Algorithm

The second part of this chapter looks at reactive products for high-permittivity solvents (i.e. water) where a careful scaling of both the initial separation distance and encounter radius is required. Such three body chemical systems are difficult to treat in the IRT due to subtle correlations in distances and reaction times, and it will be checked whether the first passage algorithm is still applicable. As this chapter only investigates the recombination kinetics (which in turn is controlled by the placement of reactive products), no spin effects are required in the model. 

Agarwal, Simulation Studies of Recombination Kinetics and Spin Dynamics in Radiation Chemistry, Springer Theses, DOI 10.1007/978-3-319-06272-3 6, Springer International Publishing Switzerland 2014 

In the photodissociation of H2O2, scavengers are used to intercept the selfrecombination of hydroxyl radicals to allow reactive products R (which are given the characteristic properties of 2-propanolyl radicals) to be formed according to the reaction scheme (Fig. 6.1). 

In this reaction scheme, and S2 are the scavenging times of the hydroxyl radicals 

---