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Configuration Energies of the d-Block Elements

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Contribution from the Los Alamos National Laboratory, Los Alamos, New Mexico 87544, Department of Biological and Chemical Sciences, University of the West Indies, Cave Hill, Barbados, West Indies, Department of Chemistry, DePaul University, 25 East Jackson Boulevard, Chicago, Illinois 60604, Department of Chemistry, Manhattan College, Riverdale, New York City, New York 10471, and Department of Chemistry, Princeton University, Princeton, New Jersey 08544
Cite this: J. Am. Chem. Soc. 2000, 122, 21, 5132–5137
Publication Date (Web):May 12, 2000
https://doi.org/10.1021/ja9928677
Copyright © 2000 American Chemical Society

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    Abstract

    Configuration energies (CE) of the d-block elements (Groups 3−11) are electronegativities evaluated from the formula CE = (pεs + qεd)/(p + q). εs and εd are the multiplet-averaged one-electron energies of the s- and d-orbitals of atoms which are in the lowest energy of the configurations sndm and sn-1dm+1, and whose highest known oxidation state is (p + q). The orbital energies are obtained from spectroscopic data. Configuration energies generally increase across a row, with the highest values occurring at nickel, silver, and gold; all are lower than the CE of silicon, the least electronegative nonmetal (except for gold which has a CE equal to that of silicon). Down the groups configuration energies invariably decrease from the first row to the second row; for Groups 7−12, the third-row element has a CE higher than that of the second-row element, due to increasing relativistic stabilization of the 6s orbitals.

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     Deceased. Los Alamos National Laboratory.

     University of the West Indies.

    §

     DePaul University.

     Manhattan College.

    *

     To whom all correspondence should be addressed.

     Princeton University.

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