Abstract
Formulation of physical problems in terms of localized orbitals has been utilized since the earliest days of quantum mechanics. Introduction and refinement of the Crystal Field (CF) model by VanVleck and others 1 laid the ground work for an atoms-in-solids theory which remains viable until today. Mulliken, among others, realized quite early that a Ligand Field Model which explicitly treats overlap and covalency effects between a central atom and its nearest neighbors offered good prospects for both semi-empirical and first principles approaches2 . With description of more distant atoms given by the simpler CF, the ligand field model already shows the main features of a modern cluster scheme:
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1
A central region (I), which is described as accurately as possible,
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2
A boundary region (II), where interactions with region I are treated more or less explicitly, but with less precision, and
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3
An asymptotic region (III), where only the dominant features, typically the long range components of potentials are invoked.
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© 1996 Colin WIllmer and Mark Fricker
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Ellis, D.E., Guo, J. (1996). Embedded Clusters: A Viable Approach for Surfaces and Impurities. In: Ellis, D.E. (eds) Density Functional Theory of Molecules, Clusters, and Solids. Understanding Chemical Reactivity, vol 12. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-0487-6_10
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