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

Kemisk Institut

8 Citationer (Scopus)

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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.

Originalsprog	Engelsk
Artikelnummer	174307
Tidsskrift	The Journal of Chemical Physics
Vol/bind	148
Antal sider	8
ISSN	0021-9606
DOI	https://doi.org/10.1063/1.5027708
Status	Udgivet - 7 maj 2018

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10.1063/1.5027708

JCP manuscript A18.03.0048 accepted versionAccepteret manuskript, 704 KB

Citationsformater

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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.",

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",

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language = "English",

volume = "148",

journal = "The Journal of Chemical Physics",

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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 - 2018/5/7

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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