Accurate Description of Photoionization Dynamical Parameters

Torsha Moitra, Aurora Ponzi, Henrik Koch, Sonia Coriani*, Piero Decleva

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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Calculation of dynamical parameters for photoionization requires an accurate description of the initial and final states of the system, as well as of the outgoing electron. We show that using a linear combination of atomic orbitals B-spline density functional theory (DFT) method to describe the outgoing electron, in combination with correlated equation of motion coupled cluster singles and double Dyson orbitals, gives good agreement with experiment and outperforms other simpler approaches, like plane and Coulomb waves, used to describe the photoelectron. Results are presented for cross-sections, angular distributions, and dichroic parameters in chiral molecules, as well as for photoionization from excited states. We also present a comparison with the results obtained using Hartree-Fock and DFT molecular orbitals selected according to Koopmans' theorem for the bound states.

Original languageEnglish
JournalThe Journal of Physical Chemistry Letters
Issue number13
Pages (from-to)5330-5337
Publication statusPublished - 2020


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