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

Stephan P. A. Sauer; John R. Sabin; Jens Oddershede

doi:10.1063/1.5027708

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

Stephan P. A. Sauer, John R. Sabin, Jens Oddershede

Department of Chemistry

8 Citations (Scopus)

60 Downloads (Pure)

Abstract

All mean excitation 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 are 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.

Original language	English
Article number	174307
Journal	The Journal of Chemical Physics
Volume	148
Number of pages	8
ISSN	0021-9606
DOIs	https://doi.org/10.1063/1.5027708
Publication status	Published - 7 May 2018

Keywords

Faculty of Science
Mean excitation energy
atoms
ions
Stopping Power
Quantum Chemistry
Computational Chemistry

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10.1063/1.5027708

JCP manuscript A18.03.0048 accepted versionAccepted author manuscript, 704 KB

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title = "Z-dependence of Mean Excitation Energies for Second and Third Row Atoms and Their Ions",

abstract = "All mean excitation 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 are 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.",

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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 - 2018/5/7

Y1 - 2018/5/7

N2 - All mean excitation 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 are 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 excitation 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 are 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

SN - 0021-9606

VL - 148

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

M1 - 174307

ER -

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

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Keywords

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