Relativistic coupled cluster calculations of the electron affinity and ionization potential of Nh(113)

Yangyang Guo; Anastasia Borschevsky; Ephraim Eliav; Lukas F. Pasteka

doi:https://doi.org/10.1088/1361-6455/ac761f

Relativistic coupled cluster calculations of the electron affinity and ionization potential of Nh(113)

Yangyang Guo, Anastasia Borschevsky, Ephraim Eliav, Lukas F. Pasteka

School of Chemistry

Tel Aviv University

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

Abstract

Theoretical calculations based on the Dirac-Coulomb-Breit relativistic coupled cluster method have been carried out for the electron affinities and ionization potentials (IPs) of the superheavy element nihonium (Nh) and its lighter homologues In and Tl. The In and Tl calculations are in agreement with measurement within uncertainties. For Nh, where experiment is yet unknown, we predict the IP of 7.569(48) eV and electron affinity of 0.776(30) eV.

Original language	English
Article number	155003
Journal	Journal of Physics B: Atomic, Molecular and Optical Physics
Volume	55
Issue number	15
DOIs	https://doi.org/10.1088/1361-6455/ac761f
State	Published - 3 Aug 2022

Keywords

computational chemistry
coupled cluster theory
electron affinity
ionization potential
nihonium
superheavy elements

All Science Journal Classification (ASJC) codes

Atomic and Molecular Physics, and Optics
Condensed Matter Physics

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https://doi.org/10.1088/1361-6455/ac761f

Cite this

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title = "Relativistic coupled cluster calculations of the electron affinity and ionization potential of Nh(113)",

abstract = "Theoretical calculations based on the Dirac-Coulomb-Breit relativistic coupled cluster method have been carried out for the electron affinities and ionization potentials (IPs) of the superheavy element nihonium (Nh) and its lighter homologues In and Tl. The In and Tl calculations are in agreement with measurement within uncertainties. For Nh, where experiment is yet unknown, we predict the IP of 7.569(48) eV and electron affinity of 0.776(30) eV.",

keywords = "computational chemistry, coupled cluster theory, electron affinity, ionization potential, nihonium, superheavy elements",

author = "Yangyang Guo and Anastasia Borschevsky and Ephraim Eliav and Pasteka, {Lukas F.}",

note = "Publisher Copyright: {\textcopyright} 2022 The Author(s). Published by IOP Publishing Ltd.",

year = "2022",

month = aug,

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doi = "https://doi.org/10.1088/1361-6455/ac761f",

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TY - JOUR

T1 - Relativistic coupled cluster calculations of the electron affinity and ionization potential of Nh(113)

AU - Guo, Yangyang

AU - Borschevsky, Anastasia

AU - Eliav, Ephraim

AU - Pasteka, Lukas F.

PY - 2022/8/3

Y1 - 2022/8/3

N2 - Theoretical calculations based on the Dirac-Coulomb-Breit relativistic coupled cluster method have been carried out for the electron affinities and ionization potentials (IPs) of the superheavy element nihonium (Nh) and its lighter homologues In and Tl. The In and Tl calculations are in agreement with measurement within uncertainties. For Nh, where experiment is yet unknown, we predict the IP of 7.569(48) eV and electron affinity of 0.776(30) eV.

AB - Theoretical calculations based on the Dirac-Coulomb-Breit relativistic coupled cluster method have been carried out for the electron affinities and ionization potentials (IPs) of the superheavy element nihonium (Nh) and its lighter homologues In and Tl. The In and Tl calculations are in agreement with measurement within uncertainties. For Nh, where experiment is yet unknown, we predict the IP of 7.569(48) eV and electron affinity of 0.776(30) eV.

KW - computational chemistry

KW - coupled cluster theory

KW - electron affinity

KW - ionization potential

KW - nihonium

KW - superheavy elements

UR - http://www.scopus.com/inward/record.url?scp=85133638210&partnerID=8YFLogxK

U2 - https://doi.org/10.1088/1361-6455/ac761f

DO - https://doi.org/10.1088/1361-6455/ac761f

M3 - مقالة

SN - 0953-4075

VL - 55

JO - Journal of Physics B: Atomic, Molecular and Optical Physics

JF - Journal of Physics B: Atomic, Molecular and Optical Physics

IS - 15

M1 - 155003

ER -

Relativistic coupled cluster calculations of the electron affinity and ionization potential of Nh(113)

Abstract

Keywords

All Science Journal Classification (ASJC) codes

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