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

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

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

The computation of Dyson orbitals and corresponding ionization energies has been implementedwithin 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-dependentdensity functional approach using a multicentric B-spline basis, this yields highly accurate photoionizationdynamical parameters (cross-sections, branching ratios, asymmetry parameters and dichroiccoefficients) for primary states (1h) as well as satellite states of (2h1p) character. Illustrative resultsare presented for the molecular systems H2O, H2S, CS, CS2 and (S)-propylene oxide (a.k.a.methyloxirane).
Original languageEnglish
JournalPhysical Chemistry Chemical Physics
Number of pages16
ISSN1463-9076
DOIs
Publication statusAccepted/In press - 2022

Bibliographical note

This article is part of the themed collection: Festschrift Ivan Powis: Advances in Molecular Photoelectron Spectroscopy: Fundamentals & Application.

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