Revised model core potentials of s-block elements.
We developed new model core potentials (MCPs) for s-block elements from Na to Ra, in which the outer core (n-1)s and (n-1)p electrons are treated explicitly together with the ns electrons. By adding suitable correlating functions, we demonstrated that the present MCP basis sets show excellent performance in describing the electronic structures of atoms and molecules, bringing about accurate ionization potentials of atoms and very good spectroscopic constants of ionic and covalent molecules. The results obtained with the new MCPs are very close to the ones obtained using the all-electron correlation consistent basis sets of Dunning.
Anjima
Hidenori
H
Graduate School of Engineering Sciences, Kyushu University, 6-1 Kasuga Park, Fukuoka 816-8580, Japan. anjimah4@asem.kyushu-u.ac.jp
Tsukamoto
Shinya
S
Mori
Hirotoshi
H
Mine
Masaki
M
Klobukowski
Mariusz
M
Miyoshi
Eisaku
E