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- W3212943485 abstract "Calculation of dynamical parameters for photoionization requires an accurate description<br>of both initial and final states of the system, as well as of the outgoing electron.<br>We here show, that using a linear combination of atomic orbitals (LCAO) B-spline density<br>functional (DFT) method to describe the outgoing electron, in combination with<br>correlated equation-of-motion coupled cluster singles and double (EOM-CCSD) Dyson<br>orbitals, gives good agreement with experiment and outperforms other simpler approaches,<br>like plane and Coulomb waves, used to describe the photoelectron. Results<br>are presented for cross sections, angular distributions and dichroic parameters in chiral<br>molecules, as well as for photoionization from excited states. We also present a comparison<br>with the results obtained using Hartree-Fock (HF) and density-functional theory<br>molecular orbitals selected according to Koopmans’ theorem for the bound states." @default.
- W3212943485 created "2021-11-22" @default.
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- W3212943485 date "2020-05-06" @default.
- W3212943485 modified "2023-09-27" @default.
- W3212943485 title "On the Accurate Description of Photoionization Dynamical Parameters" @default.
- W3212943485 doi "https://doi.org/10.26434/chemrxiv.12249755.v1" @default.
- W3212943485 hasPublicationYear "2020" @default.
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