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On the Accurate Description of Photoionization Dynamical Parameters

submitted on 05.05.2020, 17:02 and posted on 06.05.2020, 10:02 by Torsha Moitra, Aurora Ponzi, Henrik Koch, Sonia Coriani, Piero Decleva
Calculation of dynamical parameters for photoionization requires an accurate description
of both initial and final states of the system, as well as of the outgoing electron.
We here show, that using a linear combination of atomic orbitals (LCAO) B-spline density
functional (DFT) method to describe the outgoing electron, in combination with
correlated equation-of-motion coupled cluster singles and double (EOM-CCSD) 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 (HF) and density-functional theory
molecular orbitals selected according to Koopmans’ theorem for the bound states.


Marie Skłodowska-Curie European Training Network “COSINE–COmputational Spectroscopy In Natural sciences and Engineering”, Grant Agreement No. 765739

Research Council of Norway, FRINATEK project 275506, TheoLight

Independent Research Fund Denmark, DFF-RP2 grant no. 7014-00258B

Croatian Science Foundation, grant HRZZ IP-2016-06-1142

COST Action CA18222, Attochem


Email Address of Submitting Author


Technical University of Denmark



ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest


Read the published paper

in The Journal of Physical Chemistry Letters