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

Torsha  Moitra; Alexander C. Paul; Piero Decleva; Henrik Koch; Sonia Coriani

doi:10.26434/chemrxiv-2021-g0ktd

Theoretical and Computational Chemistry

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

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Working Paper

Torsha Moitra Technical University of Denmark ,
Alexander C. Paul Norwegian University of Science and Technology ,
Piero Decleva University of Trieste ,
Henrik Koch Scuola Normale Superiore di Pisa ,
Sonia Coriani Technical University of Denmark

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 (EOMCC3) 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 states (1h) as well as satellite states of (2h-1p) character. Illustrative results are presented for the molecular systems H2O, H2S, CS, CS2 and (S)-propylene oxide (a.k.a. methyloxirane).