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Calculation of mean excitation energies

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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.
OriginalsprogEngelsk
TitelAdvances in Quantum Chemistry : Rufus Ritchie, A Gentleman and A Scholar
Antal sider21
Vol/bind80
Publikationsdato29 nov. 2019
Sider225-245
Kapitel9
ISBN (Trykt)9780128171851
DOI
StatusUdgivet - 29 nov. 2019
NavnAdvances in Quantum Chemistry
ISSN0065-3276

ID: 230903323