Calculation of mean excitation energies

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

doi:10.1016/bs.aiq.2019.06.003

Calculation of mean excitation energies

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

^*Corresponding author for this work

Department of Chemistry

5 Citations (Scopus)

Abstract

We present a review of calculations of mean excitation energies of small molecules, atoms and their ions using the Random-Phase Approximation. We discuss the relationship with other calculations and we propose several simple rules that may be used to estimate mean excitation energies of cations and singly charged anions. We conclude that the accuracy of the mean excitation energies obtained using this method in terms of choice of basis sets and inclusion of electron correlation is enough to obtain experimental accuracy of stopping powers of gas phase small molecules, atoms and their ions.

Original language	English
Title of host publication	Advances in Quantum Chemistry : Rufus Ritchie, A Gentleman and A Scholar
Number of pages	21
Volume	80
Publication date	29 Nov 2019
Pages	225-245
Chapter	9
ISBN (Print)	9780128171851
DOIs	https://doi.org/10.1016/bs.aiq.2019.06.003
Publication status	Published - 29 Nov 2019

Series	Advances in Quantum Chemistry
ISSN	0065-3276

Keywords

Faculty of Science
Mean excitation energy
Stopping Power
random phase approximation

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10.1016/bs.aiq.2019.06.003

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abstract = "We present a review of calculations of mean excitation energies of small molecules, atoms and their ions using the Random-Phase Approximation. We discuss the relationship with other calculations and we propose several simple rules that may be used to estimate mean excitation energies of cations and singly charged anions. We conclude that the accuracy of the mean excitation energies obtained using this method in terms of choice of basis sets and inclusion of electron correlation is enough to obtain experimental accuracy of stopping powers of gas phase small molecules, atoms and their ions.",

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AU - Sauer, Stephan P. A.

AU - Sabin, John R.

AU - Oddershede, Jens

PY - 2019/11/29

Y1 - 2019/11/29

N2 - We present a review of calculations of mean excitation energies of small molecules, atoms and their ions using the Random-Phase Approximation. We discuss the relationship with other calculations and we propose several simple rules that may be used to estimate mean excitation energies of cations and singly charged anions. We conclude that the accuracy of the mean excitation energies obtained using this method in terms of choice of basis sets and inclusion of electron correlation is enough to obtain experimental accuracy of stopping powers of gas phase small molecules, atoms and their ions.

AB - We present a review of calculations of mean excitation energies of small molecules, atoms and their ions using the Random-Phase Approximation. We discuss the relationship with other calculations and we propose several simple rules that may be used to estimate mean excitation energies of cations and singly charged anions. We conclude that the accuracy of the mean excitation energies obtained using this method in terms of choice of basis sets and inclusion of electron correlation is enough to obtain experimental accuracy of stopping powers of gas phase small molecules, atoms and their ions.

KW - Faculty of Science

KW - Mean excitation energy

KW - Stopping Power

KW - random phase approximation

U2 - 10.1016/bs.aiq.2019.06.003

DO - 10.1016/bs.aiq.2019.06.003

M3 - Book chapter

SN - 9780128171851

VL - 80

T3 - Advances in Quantum Chemistry

SP - 225

EP - 245

BT - Advances in Quantum Chemistry

ER -

Calculation of mean excitation energies

Abstract

Keywords

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