Z-dependence of Mean Excitation Energies for Second and Third Row Atoms and Their Ions
Research output: Contribution to journal › Journal article › Research › peer-review
Standard
Z-dependence of Mean Excitation Energies for Second and Third Row Atoms and Their Ions. / Sauer, Stephan P. A.; Sabin, John R.; Oddershede, Jens.
In: The Journal of Chemical Physics, Vol. 148, 174307, 2018.Research output: Contribution to journal › Journal article › Research › peer-review
Harvard
APA
Vancouver
Author
Bibtex
}
RIS
TY - JOUR
T1 - Z-dependence of Mean Excitation Energies for Second and Third Row Atoms and Their Ions
AU - Sauer, Stephan P. A.
AU - Sabin, John R.
AU - Oddershede, Jens
PY - 2018
Y1 - 2018
N2 - All mean excitations energies for second and third row atoms and their ions are calculated in the random‐phase approximation using large basis sets. To a very good approximation it turns out that mean excitation energies within an isoelectronic series is a quadratic function of the nuclear charge. It is demonstrated that this behavior is linked to the fact that the contributions from continuum electronic states give the dominate contributions to the mean excitation energies and that these contributions for atomic ions appear hydrogen‐like. We argue that this finding may present a method to get a first estimate of mean excitation energies also for other non‐relativistic atomic ions.
AB - All mean excitations energies for second and third row atoms and their ions are calculated in the random‐phase approximation using large basis sets. To a very good approximation it turns out that mean excitation energies within an isoelectronic series is a quadratic function of the nuclear charge. It is demonstrated that this behavior is linked to the fact that the contributions from continuum electronic states give the dominate contributions to the mean excitation energies and that these contributions for atomic ions appear hydrogen‐like. We argue that this finding may present a method to get a first estimate of mean excitation energies also for other non‐relativistic atomic ions.
KW - Faculty of Science
KW - Mean excitation energy
KW - atoms
KW - ions
KW - Stopping Power
KW - Quantum Chemistry
KW - Computational Chemistry
U2 - 10.1063/1.5027708
DO - 10.1063/1.5027708
M3 - Journal article
C2 - 29739214
VL - 148
JO - The Journal of Chemical Physics
JF - The Journal of Chemical Physics
SN - 0021-9606
M1 - 174307
ER -
ID: 195265546