Z-dependence of Mean Excitation Energies for Second and Third Row Atoms and Their Ions

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

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Z-dependence of Mean Excitation Energies for Second and Third Row Atoms and Their Ions. / Sauer, Stephan P. A.; Sabin, John R.; Oddershede, Jens.

In: The Journal of Chemical Physics, Vol. 148, 174307, 2018.

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

Harvard

Sauer, SPA, Sabin, JR & Oddershede, J 2018, 'Z-dependence of Mean Excitation Energies for Second and Third Row Atoms and Their Ions', The Journal of Chemical Physics, vol. 148, 174307. https://doi.org/10.1063/1.5027708

APA

Sauer, S. P. A., Sabin, J. R., & Oddershede, J. (2018). Z-dependence of Mean Excitation Energies for Second and Third Row Atoms and Their Ions. The Journal of Chemical Physics, 148, [174307]. https://doi.org/10.1063/1.5027708

Vancouver

Sauer SPA, Sabin JR, Oddershede J. Z-dependence of Mean Excitation Energies for Second and Third Row Atoms and Their Ions. The Journal of Chemical Physics. 2018;148. 174307. https://doi.org/10.1063/1.5027708

Author

Sauer, Stephan P. A. ; Sabin, John R. ; Oddershede, Jens. / Z-dependence of Mean Excitation Energies for Second and Third Row Atoms and Their Ions. In: The Journal of Chemical Physics. 2018 ; Vol. 148.

Bibtex

@article{4adcb248eea04c98a3903b33c8f83c09,
title = "Z-dependence of Mean Excitation Energies for Second and Third Row Atoms and Their Ions",
abstract = "All mean excitations energies for second and third row atoms and their ions are calculated in the random‐phase approximation using large basis sets. To a very good approximation it turns out that mean excitation energies within an isoelectronic series is a quadratic function of the nuclear charge. It is demonstrated that this behavior is linked to the fact that the contributions from continuum electronic states give the dominate contributions to the mean excitation energies and that these contributions for atomic ions appear hydrogen‐like. We argue that this finding may present a method to get a first estimate of mean excitation energies also for other non‐relativistic atomic ions.",
keywords = "Faculty of Science, Mean excitation energy, atoms, ions, Stopping Power, Quantum Chemistry, Computational Chemistry",
author = "Sauer, {Stephan P. A.} and Sabin, {John R.} and Jens Oddershede",
year = "2018",
doi = "10.1063/1.5027708",
language = "English",
volume = "148",
journal = "The Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",

}

RIS

TY - JOUR

T1 - Z-dependence of Mean Excitation Energies for Second and Third Row Atoms and Their Ions

AU - Sauer, Stephan P. A.

AU - Sabin, John R.

AU - Oddershede, Jens

PY - 2018

Y1 - 2018

N2 - All mean excitations energies for second and third row atoms and their ions are calculated in the random‐phase approximation using large basis sets. To a very good approximation it turns out that mean excitation energies within an isoelectronic series is a quadratic function of the nuclear charge. It is demonstrated that this behavior is linked to the fact that the contributions from continuum electronic states give the dominate contributions to the mean excitation energies and that these contributions for atomic ions appear hydrogen‐like. We argue that this finding may present a method to get a first estimate of mean excitation energies also for other non‐relativistic atomic ions.

AB - All mean excitations energies for second and third row atoms and their ions are calculated in the random‐phase approximation using large basis sets. To a very good approximation it turns out that mean excitation energies within an isoelectronic series is a quadratic function of the nuclear charge. It is demonstrated that this behavior is linked to the fact that the contributions from continuum electronic states give the dominate contributions to the mean excitation energies and that these contributions for atomic ions appear hydrogen‐like. We argue that this finding may present a method to get a first estimate of mean excitation energies also for other non‐relativistic atomic ions.

KW - Faculty of Science

KW - Mean excitation energy

KW - atoms

KW - ions

KW - Stopping Power

KW - Quantum Chemistry

KW - Computational Chemistry

U2 - 10.1063/1.5027708

DO - 10.1063/1.5027708

M3 - Journal article

C2 - 29739214

VL - 148

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

SN - 0021-9606

M1 - 174307

ER -

ID: 195265546