Name
Abstract | ||
|---|---|---|
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 rrs 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. (c) 2007 Wiley Periodicals, Inc. |
Year | DOI | Venue |
|---|---|---|
2007 | 10.1002/jcc.20612 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
model core potential,s-block elements,basis set,ionization potential,spectroscopic constants | Ionic bonding,Ionization energy,Ionization,Molecule,Atomic physics,Computational chemistry,Atom,Chemistry,Atoms in molecules,Basis set,Outer core | Journal |
Volume | Issue | ISSN |
28 | 15 | 0192-8651 |
Citations | PageRank | References |
0 | 0.34 | 1 |
Authors | ||
6 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Hidenori Anjima | 1 | 0 | 0.34 |
| Shinya Tsukamoto | 2 | 0 | 0.68 |
| Hirotoshi Mori | 3 | 1 | 1.39 |
| Masaki Mine | 4 | 0 | 0.34 |
| Mariusz Klobukowski | 5 | 2 | 3.72 |
| Eisaku Miyoshi | 6 | 1 | 0.96 |