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Absolute electronegativities as determined from Kohn-Sham theory

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Electronegativity

Part of the book series: Structure and Bonding ((STRUCTURE,volume 66))

Abstract

Recent developments in the density functional formalism of absolute electronegativities are presented. The electronegativity has been obtained from the Kohn-Sham Lagrange multipliers via a transition state method and a non-transition state method. The calculations discussed here have employed both non-spin-polarized and spin-polarized approximate Kohn-Sham theory to obtain the Lagrange multipliers.

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Authors and Affiliations

  1. Department of Chemistry, University of Miami, 33124, Coral Gables, Florida, USA

    Libero J. Bartolotti

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  1. Libero J. Bartolotti
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Kali Das Sen C. K. Jørgensen

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© 1987 Springer-Verlag

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Bartolotti, L.J. (1987). Absolute electronegativities as determined from Kohn-Sham theory. In: Sen, K.D., Jørgensen, C.K. (eds) Electronegativity. Structure and Bonding, vol 66. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0029835

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  • DOI: https://doi.org/10.1007/BFb0029835

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  • Print ISBN: 978-3-540-17740-1

  • Online ISBN: 978-3-540-47786-0

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