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.
Original languageEnglish
Title of host publicationRufus Ritchie, A Gentleman and A Scholar
Number of pages21
Publication date29 Nov 2019
ISBN (Print)9780128171851
Publication statusPublished - 29 Nov 2019
SeriesAdvances in Quantum Chemistry

    Research areas

  • Faculty of Science - Mean excitation energy, Stopping Power, random phase approximation

ID: 230903323