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Revised model core potentials of s‐block elements
Author(s) -
Anjima Hidenori,
Tsukamoto Shinya,
Mori Hirotoshi,
Mine Masaki,
Klobukowski Mariusz,
Miyoshi Eisaku
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20612
Subject(s) - ionic bonding , ionization , electron , core (optical fiber) , core electron , block (permutation group theory) , molecule , basis (linear algebra) , ion , atomic physics , chemistry , covalent bond , ionization energy , computational chemistry , physics , quantum mechanics , mathematics , combinatorics , geometry , optics
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