Theoretical characterization of the photoionization mechanism in atoms and molecules necessitates a precise depiction of the ionization continuum. However, the accurate inclusion of the correlated electronic wave function at short range, particularly for intricate multicenter molecules, poses a significant challenge. In this study, we have devised a multicenter continuum-state approach by solving the coupled-channel Schr\"odinger equation. This approach enables the computation of molecular frame photoelectron angular distributions (MFPADs) induced by both plane-wave and twisted photons. To elucidate our methodology, we present calculations focusing on the CO₂ C 1s orbital. Our computations exhibit favorable agreements with experimental observations and established theoretical frameworks for plane-wave photoionization. For the twisted-photon ionization, the MFPADs demonstrate independence from the orbital angular momentum (OAM) of the twisted light, provided no restrictions are imposed on the impact parameters. The MFPADs exhibit varying dependence on the opening angle for varying propagation directions of twisted photons, when considering linearly polarized vectors lying within the cone surface. Additionally, for a comprehensive comprehension of the OAM-dependent photoionization process, we investigate the MFPADs resulting from placing the molecule at the phase singularity in the twisted center.
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Duan et al. (2024) studied this question.
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