Quantum Mechanical Models and Methods in Mineralogy

  • J. A. Tossell


In this chapter I will discuss the rather brief history of the application of quantum mechanical methods to mineralogical problems. I will first consider the modelling and methodological aspects of the problem and then give a number of examples of recent quantum mechanical studies of crystal structures, spectra and valence electron densities in minerals. In addition to results of quantum mechanical computations I will discuss some recent qualitative molecular orbital (MO) interpretations of mineral properties. Finally, I will indicate future productive directions for quantum mineralogical studies and suggest the role that different scientists can play in advancing quantum mineralogy.


Bond Distance Mineral Chemistry Quantum Mechanical Model Phase Transition Pressure Valence Electron Density 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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© Chapman and Hall Ltd 1985

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  • J. A. Tossell

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