Theoretical determination of the ionization potentials of ScF, YF, LaF, and AcF

A. A. Kyuberis; L. F. Pašteka; E. Eliav; A. Sunaga; M. Au; S. G. Wilkins; A. Borschevsky

doi:10.1103/PhysRevA.111.042823

Theoretical determination of the ionization potentials of ScF, YF, LaF, and AcF

A. A. Kyuberis, L. F. Pašteka, E. Eliav, A. Sunaga, M. Au, S. G. Wilkins, A. Borschevsky

School of Chemistry

Tel Aviv University

Research output: Contribution to journal › Article › peer-review

Abstract

We present a comprehensive theoretical study of the ionization potentials of MF (M=Sc,Y,La,Ac) molecules using a state-of-the-art relativistic coupled-cluster approach with single, double, and perturbative triple excitations. We further correct our results for higher-order excitations (up to full triples), the QED self-energy, and vacuum-polarization contributions. We extensively investigate the effect of the various computational parameters on the calculated ionization potentials, allowing us to assign realistic uncertainties to our predictions.

Original language	English
Article number	042823
Journal	Physical Review A
Volume	111
Issue number	4
DOIs	https://doi.org/10.1103/PhysRevA.111.042823
State	Published - Apr 2025

All Science Journal Classification (ASJC) codes

Atomic and Molecular Physics, and Optics

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10.1103/PhysRevA.111.042823

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title = "Theoretical determination of the ionization potentials of ScF, YF, LaF, and AcF",

abstract = "We present a comprehensive theoretical study of the ionization potentials of MF (M=Sc,Y,La,Ac) molecules using a state-of-the-art relativistic coupled-cluster approach with single, double, and perturbative triple excitations. We further correct our results for higher-order excitations (up to full triples), the QED self-energy, and vacuum-polarization contributions. We extensively investigate the effect of the various computational parameters on the calculated ionization potentials, allowing us to assign realistic uncertainties to our predictions.",

author = "Kyuberis, {A. A.} and Pa{\v s}teka, {L. F.} and E. Eliav and A. Sunaga and M. Au and Wilkins, {S. G.} and A. Borschevsky",

note = "Publisher Copyright: {\textcopyright} 2025 American Physical Society.",

year = "2025",

month = apr,

doi = "10.1103/PhysRevA.111.042823",

language = "الإنجليزيّة",

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journal = "Physical Review A",

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TY - JOUR

T1 - Theoretical determination of the ionization potentials of ScF, YF, LaF, and AcF

AU - Kyuberis, A. A.

AU - Pašteka, L. F.

AU - Eliav, E.

AU - Sunaga, A.

AU - Au, M.

AU - Wilkins, S. G.

AU - Borschevsky, A.

PY - 2025/4

Y1 - 2025/4

N2 - We present a comprehensive theoretical study of the ionization potentials of MF (M=Sc,Y,La,Ac) molecules using a state-of-the-art relativistic coupled-cluster approach with single, double, and perturbative triple excitations. We further correct our results for higher-order excitations (up to full triples), the QED self-energy, and vacuum-polarization contributions. We extensively investigate the effect of the various computational parameters on the calculated ionization potentials, allowing us to assign realistic uncertainties to our predictions.

AB - We present a comprehensive theoretical study of the ionization potentials of MF (M=Sc,Y,La,Ac) molecules using a state-of-the-art relativistic coupled-cluster approach with single, double, and perturbative triple excitations. We further correct our results for higher-order excitations (up to full triples), the QED self-energy, and vacuum-polarization contributions. We extensively investigate the effect of the various computational parameters on the calculated ionization potentials, allowing us to assign realistic uncertainties to our predictions.

UR - http://www.scopus.com/inward/record.url?scp=105003861158&partnerID=8YFLogxK

U2 - 10.1103/PhysRevA.111.042823

DO - 10.1103/PhysRevA.111.042823

M3 - مقالة

SN - 2469-9926

VL - 111

JO - Physical Review A

JF - Physical Review A

IS - 4

M1 - 042823

ER -

Theoretical determination of the ionization potentials of ScF, YF, LaF, and AcF

Abstract

All Science Journal Classification (ASJC) codes

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