Theoretical analysis of the role of complex transition dipole phase in XUV transient-absorption probing of charge migration

Kobayashi, Yuki; Neumark, Daniel M.; Leone, Stephen R.

doi:10.1364/OE.451129

Title: Theoretical analysis of the role of complex transition dipole phase in XUV transient-absorption probing of charge migration

Journal Article · 07 February 2022 · Optics Express

DOI: https://doi.org/10.1364/OE.451129 · OSTI ID:1843854

; Neumark, Daniel M.; Leone, Stephen R.

We theoretically investigate the role of complex dipole phase in the attosecond probing of charge migration. The iodobromoacetylene ion (ICCBr ⁺ ) is considered as an example, in which one can probe charge migration by accessing both the iodine and bromine ends of the molecule with different spectral windows of an extreme-ultraviolet (XUV) pulse. The analytical expression for transient absorption shows that the site-specific information of charge migration is encoded in the complex phase of cross dipole products for XUV transitions between the I-4 d and Br-3 d spectral windows. Ab-initio quantum chemistry calculations on ICCBr ⁺ reveal that there is a constant π phase difference between the I-4 d and Br-3 d transient-absorption spectral windows, irrespective of the fine-structure energy splittings. Transient absorption spectra are simulated with a multistate model including the complex dipole phase, and the results correctly reconstruct the charge-migration dynamics via the quantum beats in the two element spectral windows, exhibiting out-of-phase oscillations.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1843854

Journal Information:: Optics Express, Journal Name: Optics Express Journal Issue: 4 Vol. 30; ISSN 1094-4087; ISSN OPEXFF

Publisher:: Optical Society of AmericaCopyright Statement

Country of Publication:: United States

Language:: English

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