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Photoionization observables from multi-reference dyson orbitals coupled to B-spline DFT and TD-DFT continuum

Tenorio, Bruno Nunes Cabral; Ponzi, Aurora; Coriani, Sonia; Decleva, Piero (2022) Photoionization observables from multi-reference dyson orbitals coupled to B-spline DFT and TD-DFT continuum. Molecules, 27 (4). ISSN 1420-3049

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We present a theoretical model to compute the accurate photoionization dynamical parameters (cross-sections, asymmetry parameters and orbital, or cross-section, ratios) from Dyson orbitals obtained with the multi-state complete active space perturbation theory to the second order (MS-CASPT2) method. Our new implementation of Dyson orbitals in OpenMolcas takes advantage of the full Abelian symmetry point group and has the corrected normalization. The Dyson orbitals are coupled to an accurate description of the electronic continuum obtained with a multicentric B-spline basis at the DFT and TD-DFT levels. Two prototype diatomic molecules, i.e., CS and SiS, have been chosen due to their smallness, which hides important correlation effects. These effects manifest themselves in the appearance of well-characterized isolated satellite bands in the middle of the valence region. The rich satellite structures make CS and SiS the perfect candidates for a computational study based on our highly accurate MS-CASPT2/B-spline TD-DFT protocol.

Item Type: Article
Uncontrolled Keywords: electron correlation ; photoelectron spectroscopy ; dyson orbitals ; photoionization
Subjects: NATURAL SCIENCES > Chemistry
NATURAL SCIENCES > Biology > Biochemistry and Molecular Biology
Divisions: Division of Physical Chemistry
Depositing User: Martina Žugaj
Date Deposited: 25 Mar 2022 07:55
DOI: 10.3390/molecules27041203

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