Calculation of exchange couplings in the electronically excited state of molecular three-spin systems
Michael Franz, Frank Neese, Sabine Richert
Abstract
We present a reliable methodology for the calculation of excited state exchange interactions in molecular three-spin systems. Such calculations will help to establish how to optimise inter-spin communication in photogenerated multi-spin systems.
Topics & Concepts
Excited stateSpin (aerodynamics)Spin statesState (computer science)Spin engineeringPhysicsAtomic physicsComputer scienceQuantum mechanicsSpin polarizationThermodynamicsAlgorithmElectronPhotochemistry and Electron Transfer StudiesMagnetism in coordination complexesMolecular Junctions and Nanostructures