Abstract

In this chapter, the basic elements of Gillespie's stochastic simulation algorithm (SSA) are presented and it is shown how the SSA has been implemented for simulating multi-well, multi-channel unimolecular reaction systems. This includes the Monte Carlo selection of initial energies, collision step sizes, and reaction paths. Related processes are also described, including thermalization by spontaneous infrared emission, infrared multiphoton pumping, and competition between unimolecular and concurrent bimolecular reactions of excited intermediates. Several examples are presented.

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