Charge Migration in Heterocyclic Five-Membered Rings

Abstract

This contribution presents numerical simulations of N-electron dynamics in heterocyclic five-membered ring molecules to shed light on the effect of molecular symmetry on charge migration. Laser-driven dynamics is studied using the hybrid time-dependent density functional theory/configuration methodology, and the ensuing field-free charge migration is investigated by means of transient electronic flux density maps. Our results demonstrate that the charge migration in aromatic rings is sensitive to the presence of heteroatoms such as oxygen and nitrogen. Their presence within the ring induces significant modifications of the character in the ground and low-lying electronic states, which is imprinted in the charge migration mechanism.

References in corpus (10)

• Imaging electronic quantum motion with light
• ORBKIT - A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum Chemical Wavefunction Data
• An Open-Source Framework for Analyzing $N$-Electron Dynamics: I. Multi-Determinantal Wave Functions
• Probing Electronic Fluxes via Time-Resolved X-ray Scattering
• X-ray imaging of chemically active valence electrons during a pericyclic reaction
• Theory of time-resolved non-resonant x-ray scattering for imaging ultrafast coherent electron motion
• Control of helicity of high-harmonic radiation using bichromatic circularly polarized laser fields
• Probing molecular chirality via laser-induced electronic fluxes
• Imaging charge-migration in chiral molecules using time-resolved x-ray diffraction
• Electronic Flux Density Maps Reveal Unique Current Patterns in a Single-Molecule-Graphene-Nanoribbon Junction

Cited by in corpus (1)

• Simulating real-time molecular electron dynamics efficiently using the time-dependent density matrix renormalization group