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:10.1039/D1CP04695K

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

Department of Chemistry

Research output: Contribution to journal › Journal article › Research › peer-review

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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).

Original language	English
Article number	8329-8343
Journal	Physical Chemistry Chemical Physics
Volume	24
Number of pages	15
ISSN	1463-9076
DOIs	https://doi.org/10.1039/D1CP04695K
Publication status	Published - 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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title = "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). ",

author = "Torsha Moitra and Paul, {Alexander C.} and Piero Decleva and Henrik Koch and Sonia Coriani",

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

year = "2022",

doi = "10.1039/D1CP04695K",

language = "English",

volume = "24",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

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TY - JOUR

T1 - Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum

AU - Moitra, Torsha

AU - Paul, Alexander C.

AU - Decleva, Piero

AU - Koch, Henrik

AU - Coriani, Sonia

N1 - This article is part of the themed collection: Festschrift Ivan Powis: Advances in Molecular Photoelectron Spectroscopy: Fundamentals & Application.

PY - 2022

Y1 - 2022

N2 - 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).

AB - 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).

U2 - 10.1039/D1CP04695K

DO - 10.1039/D1CP04695K

M3 - Journal article

SN - 1463-9076

VL - 24

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

M1 - 8329-8343

ER -

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

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