Study of ionization-induced hole localization of molecules by a strong external field using WFAT

In this work, we try to answer the question of where a hole is most likely to be created following tunnel ionization by a strong electric field. Using Weak-Field Asymptotic Theory (WFAT), we look at the contribution of the various atom-centered regions of the molecular orbital to be ionized. By comparing the transverse momentum distribution of the ionized electron from the spatial region around each atom making up the molecule, insight can be gained about where an electron has most likely tunneled through the field-induced barrier. The result of this study is expected to be useful for other fields of research where the creation of a localized hole is central, such as the study of charge migration. Here, one desires an initial density exhibiting a localized hole because its subsequent dynamic is more easily tracked. Hence, the knowledge about how to create such a hole is critical.

References:

[1] A. I. Dnestryan, O. I. Tolstikhin, L. B. Madsen, and F. Jensen, J. Chem. Phys. 149, 164107 (2018).