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Chemical Hardness pp 27–43Cite as

Hardness and softness in density functional theory

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Part of the book series: Structure and Bonding ((STRUCTURE,volume 80))

Abstract

The fundamental equations to describe the change from one ground-state to another, in the framework of density functional theory, are used to analyze a set of hardness and softness functions that are hierarchized as non-local, local and global quantities. Through these definitions it is shown that under conditions of constant chemical potential, the interaction between two chemical systems evolves towards a state of maximum hardness, and that soft-soft, and hard-hard interactions are energetically favored. It is also shown that to a good approximation, the ground-state energy of a system decreases when its hardness increases. Possible applications of these principles are briefly discussed.

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Authors and Affiliations

  1. Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, A.P. 55-534, 09340, México, D.F., Mexico

    José L. Gázquez

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  1. José L. Gázquez
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K. D. Sen

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© 1993 Springer-Verlag

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Gázquez, J.L. (1993). Hardness and softness in density functional theory. In: Sen, K.D. (eds) Chemical Hardness. Structure and Bonding, vol 80. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0036798

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  • DOI: https://doi.org/10.1007/BFb0036798

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-56091-3

  • Online ISBN: 978-3-540-47442-5

  • eBook Packages: Springer Book Archive

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