Mean excitation energies for molecular ions

Phillip W. K.  Jensen; Stephan P. A. Sauer; Jens Oddershede; John R. Sabin

doi:10.1016/j.nimb.2016.12.034

Mean excitation energies for molecular ions

Phillip W. K. Jensen, Stephan P. A. Sauer, Jens Oddershede, John R. Sabin

Department of Chemistry

11 Citations (Scopus)

Abstract

The essential material constant that determines the bulk of the stopping power of high energy projectiles, the mean excitation energy, is calculated for a range of smaller molecular ions using the RPA method. It is demonstrated that the mean excitation energy of both molecules and atoms increase with ionic charge. However, while the mean excitation energies of atoms also increase with atomic number, the opposite is the case for mean excitation energies for molecules and molecular ions. The origin of these effects is explained by considering the spectral representation of the excited state contributing to the mean excitation energy.

Original language	English
Journal	Nuclear Instruments & Methods in Physics Research. Section B: Beam Interactions with Materials and Atoms
Volume	394
Pages (from-to)	73-80
Number of pages	8
ISSN	0168-583X
DOIs	https://doi.org/10.1016/j.nimb.2016.12.034
Publication status	Published - 1 Mar 2017

Keywords

Faculty of Science
Mean excitation energy
Stopping Power
Molecular Ions
Quantum Chemistry
Computational Chemistry
Excitation Energy

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10.1016/j.nimb.2016.12.034

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title = "Mean excitation energies for molecular ions",

abstract = "The essential material constant that determines the bulk of the stopping power of high energy projectiles, the mean excitation energy, is calculated for a range of smaller molecular ions using the RPA method. It is demonstrated that the mean excitation energy of both molecules and atoms increase with ionic charge. However, while the mean excitation energies of atoms also increase with atomic number, the opposite is the case for mean excitation energies for molecules and molecular ions. The origin of these effects is explained by considering the spectral representation of the excited state contributing to the mean excitation energy.",

keywords = "Faculty of Science, Mean excitation energy, Stopping Power, Molecular Ions, Quantum Chemistry, Computational Chemistry, Excitation Energy",

author = "Jensen, {Phillip W. K.} and Sauer, {Stephan P. A.} and Jens Oddershede and Sabin, {John R.}",

year = "2017",

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doi = "10.1016/j.nimb.2016.12.034",

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TY - JOUR

T1 - Mean excitation energies for molecular ions

AU - Jensen, Phillip W. K.

AU - Sauer, Stephan P. A.

AU - Oddershede, Jens

AU - Sabin, John R.

PY - 2017/3/1

Y1 - 2017/3/1

N2 - The essential material constant that determines the bulk of the stopping power of high energy projectiles, the mean excitation energy, is calculated for a range of smaller molecular ions using the RPA method. It is demonstrated that the mean excitation energy of both molecules and atoms increase with ionic charge. However, while the mean excitation energies of atoms also increase with atomic number, the opposite is the case for mean excitation energies for molecules and molecular ions. The origin of these effects is explained by considering the spectral representation of the excited state contributing to the mean excitation energy.

AB - The essential material constant that determines the bulk of the stopping power of high energy projectiles, the mean excitation energy, is calculated for a range of smaller molecular ions using the RPA method. It is demonstrated that the mean excitation energy of both molecules and atoms increase with ionic charge. However, while the mean excitation energies of atoms also increase with atomic number, the opposite is the case for mean excitation energies for molecules and molecular ions. The origin of these effects is explained by considering the spectral representation of the excited state contributing to the mean excitation energy.

KW - Faculty of Science

KW - Mean excitation energy

KW - Stopping Power

KW - Molecular Ions

KW - Quantum Chemistry

KW - Computational Chemistry

KW - Excitation Energy

U2 - 10.1016/j.nimb.2016.12.034

DO - 10.1016/j.nimb.2016.12.034

M3 - Journal article

SN - 0168-583X

VL - 394

SP - 73

EP - 80

JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms

JF - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms

ER -

Mean excitation energies for molecular ions

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Keywords

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