Analysis of Electrochemical Electron Transfer Mechanisms in Molten Salts by the Frontier Orbital Method

摘要

It has been demonstrated that the application of the frontier orbital method to the quantum-chemical analysis of possible variants of electron transfer in electrochemical systems makes it possible to sharply narrow the search for the transition state and to reduce computational burden by several orders of magnitude. The high informativity of the method allows us to recommend it as a tool for verifying any hypotheses about the mechanism of charge transfer in electrochemical systems.