Theoretical-computational modeling of charge transfer and intersystem crossing reactions in complex chemical systems.

ABSTRACT: In this paper we present a theoretical-computational methodology specifically aimed at describing processes involving internal conversion or intersystem crossing, from atomistic (semiclassical) simulations and, hence, very suitable for treating complex atomic-molecular systems. The core of the presented approach is the evaluation of the diabatic perturbed energy surfaces of a portion of the whole system, treated at the quantum level and therefore preventively selected, in semi-classical interaction with the atomic-molecular environment. Subsequently, the estimation of the coupling between the diabatic surfaces and the inclusion of the obtained observables within a properly designed kinetic model allows the reconstruction of the whole phenomenology directly comparable to the experimental (t

SUBMITTER: Amadei A 

PROVIDER: S-EPMC9083445 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature