A new treatment for studying electron transfer reactions is considered. The treatment allows for a detailed description of the electronic structure and is therefore appropriate for a complete description of weakly interacting electron transfer reactions. The initial state for the electron transfer system is selected by a variational scheme. The electron transfer is pictured to take place in an encounter complex consisting of the donor, the acceptor, and (optionally) a solvent/bridge molecule. The electronic structure of the encounter complex is dynamically coupled to the surrounding solvent, and the direct time evolution of the electron transfer system is followed by a nonlinear time‐dependent Hartree‐Fock method. We present examples with benzeneanion radical as the donor, pyridine as the acceptor, and water as the bridge/solvent molecule. The general formalism appears to be a useful approach for studying electron transfer reactions in solution.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry