Calculation of mean excitation energies of 3d-elements and their cations
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Calculation of mean excitation energies of 3d-elements and their cations. / Sauer, Stephan P. A.; Sabin, John R.; Oddershede, Jens.
I: Molecular Physics, Bind 119, Nr. 5, e1823508, 11.03.2021.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Calculation of mean excitation energies of 3d-elements and their cations
AU - Sauer, Stephan P. A.
AU - Sabin, John R.
AU - Oddershede, Jens
PY - 2021/3/11
Y1 - 2021/3/11
N2 - Using response methods at the RPA level we have calculated mean excitation energies of the 3d-elements and all their cations. We have shown that the dependence of mean excitation energies of the cations on the number of electrons is nearly the same for all 3d-elements. Using a quadratic Z-dependence of mean excitation energies in isoelectronic series, we have estimated mean excitation energies of some of the more highly charged cations of K, Ca, Ga, Ge, As, Se, Br and Kr. Also estimated values for the mean excitation energies of singly, negatively charged ions of 3d-elements are reported. We have shown how to calculate orbital mean excitation energies for the 3datoms from the mean excitation energy of their cations.
AB - Using response methods at the RPA level we have calculated mean excitation energies of the 3d-elements and all their cations. We have shown that the dependence of mean excitation energies of the cations on the number of electrons is nearly the same for all 3d-elements. Using a quadratic Z-dependence of mean excitation energies in isoelectronic series, we have estimated mean excitation energies of some of the more highly charged cations of K, Ca, Ga, Ge, As, Se, Br and Kr. Also estimated values for the mean excitation energies of singly, negatively charged ions of 3d-elements are reported. We have shown how to calculate orbital mean excitation energies for the 3datoms from the mean excitation energy of their cations.
KW - Faculty of Science
KW - Mean excitation energy
KW - Transition metals
KW - RPA
U2 - 10.1080/00268976.2020.1823508
DO - 10.1080/00268976.2020.1823508
M3 - Journal article
VL - 119
JO - Molecular Physics
JF - Molecular Physics
SN - 0026-8976
IS - 5
M1 - e1823508
ER -
ID: 248239987