Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods
Meilani Wibowo, Tom J. P. Irons, Andrew M. Teale
Abstract
O both in the absence and in the presence of a magnetic field. The dependence of electronic spectra on the magnetic field strength and its orientation relative to the molecule is studied. The complex evolution of the absorption spectra with magnetic field is rationalized using the molecular orbital pair decomposition analysis, which provides crucial insight in strong fields where the spectra are radically different from their zero-field counterparts.
Topics & Concepts
Atomic orbitalElectronic structureSpectral lineExcitationPhysicsDensity functional theoryMagnetic fieldPropagatorAbsorption spectroscopyAtomic physicsElectronComputational physicsChemistryCondensed matter physicsQuantum mechanicsSpectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics StudiesPhotochemistry and Electron Transfer Studies