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Revised model core potentials of s-block elements

✍ Scribed by Hidenori Anjima; Shinya Tsukamoto; Hirotoshi Mori; Masaki Mine; Mariusz Klobukowski; Eisaku Miyoshi

Publisher: John Wiley and Sons
Year: 2007
Tongue: English
Weight: 106 KB
Volume: 28
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.20612

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✦ Synopsis

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 __n__s 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. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

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