Calculation of mean excitation energies of 3d-elements and their cations

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Calculation of mean excitation energies of 3d-elements and their cations. / Sauer, Stephan P. A.; Sabin, John R.; Oddershede, Jens.

In: Molecular Physics, Vol. 119, No. 5, e1823508, 11.03.2021.

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

Harvard

Sauer, SPA, Sabin, JR & Oddershede, J 2021, 'Calculation of mean excitation energies of 3d-elements and their cations', Molecular Physics, vol. 119, no. 5, e1823508. https://doi.org/10.1080/00268976.2020.1823508

APA

Sauer, S. P. A., Sabin, J. R., & Oddershede, J. (2021). Calculation of mean excitation energies of 3d-elements and their cations. Molecular Physics, 119(5), [e1823508]. https://doi.org/10.1080/00268976.2020.1823508

Vancouver

Sauer SPA, Sabin JR, Oddershede J. Calculation of mean excitation energies of 3d-elements and their cations. Molecular Physics. 2021 Mar 11;119(5). e1823508. https://doi.org/10.1080/00268976.2020.1823508

Author

Sauer, Stephan P. A. ; Sabin, John R. ; Oddershede, Jens. / Calculation of mean excitation energies of 3d-elements and their cations. In: Molecular Physics. 2021 ; Vol. 119, No. 5.

Bibtex

@article{3d92f91a2f0a4083a3f8e00feba9d4b8,
title = "Calculation of mean excitation energies of 3d-elements and their cations",
abstract = "Using response methods at the RPA level we have calculated mean excitation energies of the 3d-elements and all their cations. We have shown that the dependence of mean excitation energies of the cations on the number of electrons is nearly the same for all 3d-elements. Using a quadratic Z-dependence of mean excitation energies in isoelectronic series, we have estimated mean excitation energies of some of the more highly charged cations of K, Ca, Ga, Ge, As, Se, Br and Kr. Also estimated values for the mean excitation energies of singly, negatively charged ions of 3d-elements are reported. We have shown how to calculate orbital mean excitation energies for the 3datoms from the mean excitation energy of their cations.",
keywords = "Faculty of Science, Mean excitation energy, Transition metals, RPA",
author = "Sauer, {Stephan P. A.} and Sabin, {John R.} and Jens Oddershede",
year = "2021",
month = mar,
day = "11",
doi = "10.1080/00268976.2020.1823508",
language = "English",
volume = "119",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor & Francis",
number = "5",

}

RIS

TY - JOUR

T1 - Calculation of mean excitation energies of 3d-elements and their cations

AU - Sauer, Stephan P. A.

AU - Sabin, John R.

AU - Oddershede, Jens

PY - 2021/3/11

Y1 - 2021/3/11

N2 - Using response methods at the RPA level we have calculated mean excitation energies of the 3d-elements and all their cations. We have shown that the dependence of mean excitation energies of the cations on the number of electrons is nearly the same for all 3d-elements. Using a quadratic Z-dependence of mean excitation energies in isoelectronic series, we have estimated mean excitation energies of some of the more highly charged cations of K, Ca, Ga, Ge, As, Se, Br and Kr. Also estimated values for the mean excitation energies of singly, negatively charged ions of 3d-elements are reported. We have shown how to calculate orbital mean excitation energies for the 3datoms from the mean excitation energy of their cations.

AB - Using response methods at the RPA level we have calculated mean excitation energies of the 3d-elements and all their cations. We have shown that the dependence of mean excitation energies of the cations on the number of electrons is nearly the same for all 3d-elements. Using a quadratic Z-dependence of mean excitation energies in isoelectronic series, we have estimated mean excitation energies of some of the more highly charged cations of K, Ca, Ga, Ge, As, Se, Br and Kr. Also estimated values for the mean excitation energies of singly, negatively charged ions of 3d-elements are reported. We have shown how to calculate orbital mean excitation energies for the 3datoms from the mean excitation energy of their cations.

KW - Faculty of Science

KW - Mean excitation energy

KW - Transition metals

KW - RPA

U2 - 10.1080/00268976.2020.1823508

DO - 10.1080/00268976.2020.1823508

M3 - Journal article

VL - 119

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 5

M1 - e1823508

ER -

ID: 248239987