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Zusatztext 'This volume, written by two of the leaders in the field, presents an authoritative, detailed and comprehensive review of the application of quantum mechanical calculations to the understanding of the physical and chemical properties of Earth materials. Quantum mechanical calculations of the properties of solids can, in principle, be exact but limitations in computational power force various approximations to be made. It is one of the outstanding features of the text throughout this volume that these approximations are carefully and explicitly stated, and that the limitations and shortcomings of the results so obtained are critically examined. I would ... strongly recommend this book to anyone who has the need to assess the results of such calculations. It should also be an essential reference work for those who perform such calculations.'R.J. Angel, Geological Magazine, Volume 130, Part 6, 1993 Klappentext This is the first book to describe and review the application of quantum mechanical theories to minerals and geochemical systems. Zusammenfassung This work is based on the observation that further major advances in geochemistry, particularly in understanding the rules that govern the ways in which elements come together to form minerals and rocks, will require the application of the theories of quantum mechanics. The book therefore outlines this theoretical background and discusses the models used to describe bonding in geochemical systems. It is the first book to describe and critically review the application of quantum mechanical theories to minerals and geochemical systems. The book consolidates valuable findings from chemistry and materials science as well as mineralogy and geochemistry, and the presentation has relevance to professionals in a wide range of disciplines. Experimental techniques are surveyed, but the emphasis is on applying theoretical tools to various groups of minerals: the oxides, silicates, carbonates, borates, and sulfides. Other topics dealt with in depth include structure, stereochemistry, bond strengths and stabilities of minerals, various physical properties, and the overall geochemical distribution of the elements. Inhaltsverzeichnis Introduction 1: Experimental methods 2: Theoretical methods 3: Application of quantum mechanical methods to simple inorganic "molecules" of relevance to mineralogy and to oxide materials 4: Applications to silicate, carbonate, and borate minerals and related species 5: Application of bonding models to sulfide minerals 6: Applications in mineral physics and chemistry 7: Applications to geochemical problems 8: The future Appendix A: Symbols, units, conversion factors, and constants Appendix B: Experimental methods for obtaining information on structure and bonding Appendix C: Quantum mechanical (and related) calculational methods and terminology References Index ...
