1096-987X/asset/JCC_centre.gif?v=1&s=b0d6b2f567f5e92bfd33499dcef2c15d54c9375d)
Revised model core potentials of s-block elements
Article first published online: 20 AUG 2007
DOI: 10.1002/jcc.20612
Copyright © 2007 Wiley Periodicals, Inc.
1096-987X/asset/cover.gif?v=1&s=4429aac2462ebd499c13b3d7fe983679c5767778 "Journal of Computational Chemistry")
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How to Cite
Anjima, H., Tsukamoto, S., Mori, H., Mine, M., Klobukowski, M. and Miyoshi, E. (2007), Revised model core potentials of s-block elements. J. Comput. Chem., 28: 2424–2430. doi: 10.1002/jcc.20612
Publication History
- Issue published online: 21 SEP 2007
- Article first published online: 20 AUG 2007
- Manuscript Accepted: 13 OCT 2006
- Manuscript Revised: 10 OCT 2006
- Manuscript Received: 9 SEP 2006
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Keywords:
- model core potential;
- s-block elements;
- basis set;
- ionization potential;
- spectroscopic constants
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 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. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007