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Average local ionization energy: A review

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Abstract

The average local ionization energy \( \overline {\hbox{I}} \left( {\mathbf{r}} \right) \) is the energy necessary to remove an electron from the point r in the space of a system. Its lowest values reveal the locations of the least tightly-held electrons, and thus the favored sites for reaction with electrophiles or radicals. In this paper, we review the definition of \( \overline {\hbox{I}} \left( {\mathbf{r}} \right) \) and some of its key properties. Apart from its relevance to reactive behavior, \( \overline {\hbox{I}} \left( {\mathbf{r}} \right) \) has an important role in several fundamental areas, including atomic shell structure, electronegativity and local polarizability and hardness. All of these aspects of \( \overline {\hbox{I}} \left( {\mathbf{r}} \right) \) are discussed.

 

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Acknowledgments

This work was partially supported by the Office of Naval Research.

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  1. CleveTheoComp, 1951 W. 26th Street, Suite 409, Cleveland, OH, 44113, USA

    Peter Politzer & Jane S. Murray

  2. Naval Research Laboratory, Washington DC 20375, under contract from Global Strategies Group (North America) Inc, Crofton, MD, 21114, USA

    Felipe A. Bulat

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Politzer, P., Murray, J.S. & Bulat, F.A. Average local ionization energy: A review. J Mol Model 16, 1731–1742 (2010). https://doi.org/10.1007/s00894-010-0709-5

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