Calculation of mean excitation energies

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 - Advances in Quantum Chemistry

ER -