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Book
Orbital approach to the electronic structure of solids
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ISBN: 0198767056 0191626902 1280594616 9786613624444 9780191626906 9781280594618 9780199534937 0199534934 9780198767053 6613624446 0191627410 Year: 2012 Publisher: Oxford : Oxford University Press,

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Abstract

This book provides an intuitive yet sound understanding of how structure and properties of solids may be related. The natural link is provided by the band theory approach to the electronic structure of solids. The chemically insightful concept of orbital interaction and the essential machinery of band theory are used throughout the book to build links between the crystal and electronic structure of periodic systems. In such a way, it is shown how important tools for understandingproperties of solids like the density of states, the Fermi surface etc. can be qualitatively sketched and used to ei


Book
Perspectives in Electronic Structure Theory
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ISBN: 3642433111 3642201792 9786613702715 1280792329 3642201806 Year: 2012 Publisher: Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer,

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Abstract

The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.

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