ArticleChemical science2026
Localized intrinsic bond orbitals decode correlated charge migration dynamics.
Article in Chemical science, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
For decades, scientists have studied the intricate charge migration dynamics, where, after ionization, a localized charge distribution ("hole") migrates across the molecule on a femtosecond timescale. This has the potential for controlling electrons in molecules, yet a comprehensive understanding of the many aspects of charge migration is still missing. In this work, we analyze charge migration using an extension of localized intrinsic bond orbitals (IBOs). These orbitals lead to a compact representation of the dynamics and map the complex, correlated many-electron charge migration to chemical concepts such as curly arrows and orbital-orbital interactions. By analyzing multiple challenging scenarios, we show how IBOs enable us to identify key mechanisms in charge migration. For example, we show that different mechanisms are responsible for converting a π-shaped hole to a σ-shaped hole and
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