Issue 14, 2022

Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum

Abstract

The computation of Dyson orbitals and corresponding ionization energies has been implemented within the equation of motion coupled cluster singles, doubles and perturbative triples (EOM-CC3) method. Coupled to an accurate description of the electronic continuum via a time-dependent density functional approach using a multicentric B-spline basis, this yields highly accurate photoionization dynamical parameters (cross-sections, branching ratios, asymmetry parameters and dichroic coefficients) for primary (1h) states as well as satellite states of (2h1p) character. Illustrative results are presented for the molecular systems H2O, H2S, CS, CS2 and (S)-propylene oxide (a.k.a. methyloxirane).

Graphical abstract: Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum

Supplementary files

Article information

Article type
Paper
Submitted
13 out 2021
Accepted
28 fev 2022
First published
01 mar 2022

Phys. Chem. Chem. Phys., 2022,24, 8329-8343

Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum

T. Moitra, A. C. Paul, P. Decleva, H. Koch and S. Coriani, Phys. Chem. Chem. Phys., 2022, 24, 8329 DOI: 10.1039/D1CP04695K

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