Calculation of mean excitation energies
Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
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 |
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Title of host publication | 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 | |
Publication status | Published - 29 Nov 2019 |
Series | Advances in Quantum Chemistry |
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ISSN | 0065-3276 |
- Faculty of Science - Mean excitation energy, Stopping Power, random phase approximation
Research areas
ID: 230903323