Abstract
Abstract We approach the dynamics of adiabatic charge transfer through bridged triarylamine cations by a direct molecular dynamics simulation involving classical and quantum mechanical degrees of freedom. Within a simple yet chemically specific model, the quantum mechanical subsystem is described by a tight-binding Hamiltonian, which is coupled to a classical force field. From a population analysis of the quantum part, the charge transfer rate can be readily extracted, including the influence of memory effects. The direct computation of the associated thermodynamic potential establishes a close link to analytical rate concepts. The theoretical data are compared to experiments, and the limits and possible extensions of our approach are discussed.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.