Charge migration (CM) is an attosecond process that involves the coherent movement of localized holes across a molecule.  Many experimental and theoretical studies have been conducted on CM in recent years, but the relationship between molecule structures and the dynamics is still poorly understood. The aim of this work is to simulate hole dynamics in linear and ring-shaped halogenated molecules following sudden ionization at the halogen by using time-dependent density functional theory (RT-TDDFT). For the linear molecules, we studied the effect of these CM dynamics on molecules’ length, bond order, and halogenation. We also determine the dependence of CM dynamics on the electron-donating strength of different functional groups for para-functionalized bromobenzene derivatives. These results confirm that conjugation plays an essential role in these dynamics and that higher atomic number halogens and stronger electron-donating groups result in CM with higher contrast. In the future, these investigations are expected to be useful for interpreting CM experiments and identifying molecules that exhibit CM.

Attochemistry control of charge migration

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ACS Fall 2022

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