Comment on “A new equation based on ionization energies and electron affinities of atoms for calculating of group electronegativity‿by S. Kaya and C. Kaya [Comput. Theoret. Chem. 1052 (2015) 42-46]
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- 作者：Lá ; szló ; von Szentpá ; ly lszentpaly@yahoo.com" class="auth_mail" title="E-mail the corresponding author
- 关键词：Group electronegativity ; Electronegativity equalization ; Wigner&ndash ; Witmer symmetry rules ; Valence-pair affinity ; Conceptual DFT principles
- 刊名：Computational and Theoretical Chemistry
- 出版年：2016
- 出版时间：1 May 2016
- 年：2016
- 卷：1083
- 期：Complete
- 页码：72-74
- 全文大小：259 K
文摘
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Kaya’s supposedly new equation for calculating group electronegativity has been published 50 years ago.
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The general failure of such ground-state electronegativity equalization and the reasons thereof are documented.
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The electron self-interaction error causes unreasonably small partial charges.
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The importance of the Wigner–Witmer symmetry laws for accurate ENE in localized bonds is highlighted.