Calculation of mean excitation energies
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Calculation of mean excitation energies. / Sauer, Stephan P. A.; Sabin, John R.; Oddershede, Jens.
Rufus Ritchie, A Gentleman and A Scholar. Vol. 80 2019. p. 225-245 (Advances in Quantum Chemistry).Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
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TY - CHAP
T1 - Calculation of mean excitation energies
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 - Rufus Ritchie, A Gentleman and A Scholar
ER -
ID: 230903323