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

ABSTRACT: 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 foll

SUBMITTER: Piserchia A 

PROVIDER: S-EPMC5889103 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature