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A new and more general approach to diffusion problems with the inclusion of reactivity among different coupled diffusional states is rationalized and presented. The integration of our previous developments in such a field [Phys. Chem. Chem. Phys., 2015, 17, 17362-17374; J. Chem. Theory Comput., 2016, 12, 3482-3490] are implemented in a software package tool allowing the generic user to set up and run diffusional calculations with very low efforts. We show the applicability of the whole framework to a generic diffusional case of chemical interest that is the study case of (N,N-dimethylamino)benzonitrile (DMABN) fluorescence, whose excited state undergoes twisted intramolecular charge transfer (TICT) relaxation. The population dynamics of the excited state coupled to the ground state is followed, and a fluorescence decay spectrum is calculated. The theoretical and numerical background here presented is robust and general enough to complement a wide number of diffusional problems of current interest.

journal of chemical theory and computation

General Approach to Coupled Reactive Smoluchowski Equations: Integration and Application of Discrete Variable Representation and Generalized Coordinate Methods to Diffusive Problems