Localized intrinsic bond orbitals decode correlated charge migration dynamics
The research uses Localized Intrinsic Bond Orbitals (IBOs) to simplify complex, correlated charge migration dynamics in molecules like phenylacetaldehyde and furfural. By mapping these dynamics onto chemical concepts, the study reveals how mechanisms such as hyperconjugation and excited two-hole one-particle configurations control the conversion between different hole shapes during charge movement.