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Quantum Mechanical Models and Methods in Mineralogy

  • J. A. Tossell

Abstract

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.

Keywords

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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References

  1. 1.
    Fyfe, W.S. (1964) Geochemistry of Solids, McGraw-Hill, New York.Google Scholar
  2. 2.
    Gibbs, G.V., Hamil, M. M., Bartell, L. S. and Yow, H. (1972) Am. Mineral.,57, 1578.Google Scholar
  3. 3.
    Tossell, J.A. (1976) J. Phys. Chem. Solids,37, 1043.CrossRefGoogle Scholar
  4. 4.
    Tossell, J.A. Vaughan, D.J. and Johnson, K.H. (1973) Chem, Phys. Lett.,20, 329.CrossRefGoogle Scholar
  5. 5.
    Johnson, K.H. (1973) Adv. Quant. Chem.,7, 143.CrossRefGoogle Scholar
  6. 6.
    Tossell, J.A. and Gibbs, G.V. (1977) Phys. Chem. Mineral.,2, 21.CrossRefGoogle Scholar
  7. 7.
    Tossell, J.A. (1979) Trans. Am. Crystall. Assoc.,15, 47.Google Scholar
  8. 8.
    Gibbs, G.V. (1982) Am. Mineral.,67, 421.Google Scholar
  9. 9.
    Roothaan, C.C.J. (1951) Rev. mod. Phys.,23, 69.CrossRefGoogle Scholar
  10. 10.
    Slater, J. C. (1972) Adv. Quantum Chem.,66, 1.CrossRefGoogle Scholar
  11. 11.
    Schaefer, H.F. III (1972) The Electronic Structure of Atoms and Molecules, Addison-Wesley, Reading, MA.Google Scholar
  12. 12.
    Baerends, E.J., Ellis, D.E. and Ros, P. (1973) Chem. Phys.,2, 41.CrossRefGoogle Scholar
  13. 13.
    Pople, J.A. (1982) Ber-Bunsenges. Phys. Chem.,86, 806.Google Scholar
  14. 14.
    Heine, V. (1980) Solid State Physics,35, 1.CrossRefGoogle Scholar
  15. 15.
    Kenton, A.C. and Ribarsky, M.W. (1981) Phys. Rev.,B23, 2897.Google Scholar
  16. 16.
    Goddard, W.A., III, Barton, J.J., Redondo, A. and McGill, T.C. (1978) J. Vac. Sci. Tech.,15, 1274.CrossRefGoogle Scholar
  17. 17.
    Cohen, A.J. and Gordon, R.G. (1976) Phys. Rev.,B14, 4593.Google Scholar
  18. 18.
    Gordon, R.G. and Kim, Y.S. (1972) J. Chem. Phys.,56, 3122.CrossRefGoogle Scholar
  19. 19.
    Mulhausen, C. and Gordon, R.G. (1981) Phys. Rev.,B24, 2147.Google Scholar
  20. 20.
    Bukowinski, M.S.T. (1980) J. Geophys. Res.,85, 285.CrossRefGoogle Scholar
  21. 21.
    Liberman, D.A. (1978) J. Phys. Chem. Solids,39, 255.CrossRefGoogle Scholar
  22. 22.
    Freund, F. (1981) Contr. Mineral Petrol.,76, 474.CrossRefGoogle Scholar
  23. 23.
    Bukowinski, M.S.T. (1976) Geophys. Res. Lett.,3, 491.CrossRefGoogle Scholar
  24. 24.
    Tossell, J.A. (1980) J. Geophys. Res.,85, 6456.CrossRefGoogle Scholar
  25. 25.
    Catlow, C.R.A. and Cormack, A.N. (1982) Chem. in Britain, 627.Google Scholar
  26. 26.
    Catlow, C.R.A., Thomas, J.M., Parker, S.C. and Jefferson, D.A. (1982) Nature, Lond.,295, 658.CrossRefGoogle Scholar
  27. 27.
    Julg, A. and Letoquart, D. (1978) Nouv. J. Cheim.,1, 261.CrossRefGoogle Scholar
  28. 28.
    Radom, L. (1976) Austral, J. Chem.,29, 1635.CrossRefGoogle Scholar
  29. 29.
    Calabrese, A. and Hayes R.G. (1975) J. Electron Spectrosc.,6, 1.CrossRefGoogle Scholar
  30. 30.
    Tegeler, E., Kosuch, N., Wiech, G. and Faiessler, A. (1980) J. Electron Spectrosc.,18, 23.CrossRefGoogle Scholar
  31. 31.
    Connor, J.A., Hillier, I.H., Saunders, V.R. and Barber M. (1972) Molec. Phys.,23, 81.CrossRefGoogle Scholar
  32. 32.
    Tossell, J.A. (1976) J. Phys. Chem. Solids,37, 1043.CrossRefGoogle Scholar
  33. 33.
    Cederbaum, L. S., Schirmer J., Domcke, W. and Von Niesen, W. (1977) J. Phys. Paris,B10, L549.Google Scholar
  34. 34.
    Tossell, J.A. (1981) Phys. Chem. Mineral.,7, 15.CrossRefGoogle Scholar
  35. 35.
    Gupta, A., Swanson, D.K., Tossell, J.A. and Gibbs, G.V. (1981) Am. Mineral.,66, 601.Google Scholar
  36. 36.
    Jafri, J.A., Logan, J. and Newton, M.D. (1980) Israel J. Chem.,19, 340.Google Scholar
  37. 37.
    Tossell, J.A. and Gibbs, G.V. (1978) Acta Cryst.,A34, 463.Google Scholar
  38. 38.
    Geisinger, K. and Gibbs, G.V. (1981) Phys. Chem. Mineral.,7, 204.CrossRefGoogle Scholar
  39. 39.
    Gimarc, B.M. (1979) Molecular Structure and Bonding: The Qualitative Molecular Orbital Approach, Academic Press, New York.Google Scholar
  40. 40.
    Meagher, E.P. (1980) Am. Mineral.,65, 746.Google Scholar
  41. 41.
    Ernst, C.A., Allred, A.L., Ratner, M.A. et al. (1981) Chem. Phys. Lett.,76, 474.Google Scholar
  42. 42.
    Bauer, W.H. (1977) Phys. Chem. Mineral.,2, 3.CrossRefGoogle Scholar
  43. 43.
    Burnham, C.W., Bish, D.L., Geisinger, K.L. and Gibbs, G.V. (1981) Trans. Am. Geophys. Union,62, 417.Google Scholar
  44. 44.
    Hostetler, C.J. (1981) EOS Trans. Am. Geophys. Union,62, 1069.Google Scholar
  45. 45.
    Sabelli, N.H. (1982) J. Chem. Phys.,76, 2477.CrossRefGoogle Scholar
  46. 46.
    Tossell, J.A. (1975) J. Am. chem. Soc.,97, 4840.CrossRefGoogle Scholar
  47. 47.
    Chelikowsky, J.R. and Schlater, M. (1977) Phys. Rev.,B15, 4020.Google Scholar
  48. 48.
    Sasaki, T. and Adachi, H. (1980) J. Electron Spectrosc.,19, 261.CrossRefGoogle Scholar
  49. 49.
    Adachi, H. and Taniguchi, K. (1980) J. phys. Soc. Japan,49, 1944.CrossRefGoogle Scholar
  50. 50.
    Tossell, J.A. (1980) Inorg. Chem.,19, 3228.CrossRefGoogle Scholar
  51. 51.
    Tossell, J.A. (1977) Am. Mineral.,62, 136.Google Scholar
  52. 52.
    Tossell, J.A. (1977) Inorg. Chem.,16, 2944.CrossRefGoogle Scholar
  53. 53.
    Tossell, J.A. (1978) Phys. Chem. Mineral.,2, 225.CrossRefGoogle Scholar
  54. 54.
    Domashevskaya, E.P., Terekhov, V.A., and Marshakova, L.N. et al., (1976) J. Electron Spectrosc.,9, 261.CrossRefGoogle Scholar
  55. 55.
    Coppens, P. and Stevens, E.D. (1977) Adv. Quantum Chem.,10, 1.CrossRefGoogle Scholar
  56. 56.
    Downs, J.W., Hill R.J., Newton, M.D. et al. (1982) in Electron Distributions and the Chemical Bond(ed. P. Coppens and M.B. Hall), Plenum Publ. Corp., New York.Google Scholar
  57. 57.
    Slater, J. (1964) J. Chem. Phys.,41, 3199.CrossRefGoogle Scholar
  58. 58.
    Shannon, R.D. and Prewitt, C.T. (1969) Acta Cryst.,B25, 925.Google Scholar
  59. 59.
    Bader, R.F.W., Beddall, P.M. and Peslat, J. Jr. (1973) J. Chem. Phys.,58, 557.CrossRefGoogle Scholar
  60. 60.
    Parr, R.G. (1979) in Horizons of Quantum Chemistry(ed. K. Fukui and B. Pullman), Reidel Publ. Co., Dordrecht, Holland, pp. 5–15.Google Scholar
  61. 61.
    Burdett, J.K. (1980) Molecular Shapes, Wiley-Interscience, New York.Google Scholar
  62. 62.
    Tossell, J.A. and Gibbs, G.V. (1977) Phys. Chem. Mineral.,2, 21.CrossRefGoogle Scholar
  63. 63.
    Tossell, J.A. (1983) Phys. Chem. Mineral.,9, 115.CrossRefGoogle Scholar
  64. 64.
    Tossell, J.A., Vaughan, D.J. and Burdett, J.K. (1981) Phys. Chem. Mineral.,7, 177.CrossRefGoogle Scholar
  65. 65.
    Sandstrom, D. R. and Lytle, F.W. (1979) Ann. Rev. Phys. Chem.,30, 215.CrossRefGoogle Scholar
  66. 66.
    Belli, M., Scafati, A., Bianconi, A. et al. (1980) Solid State Commun.,35,355.CrossRefGoogle Scholar
  67. 67.
    Kutzler, F.W., Natoli, C.A., Misemer, D.K. et al. (1980) J. Chem. Phys.,73, 3274.CrossRefGoogle Scholar
  68. 68.
    Sauer, J., Hobza, P. and Zahradnik, R. (1980) J. Phys. Chem.,84, 3318.CrossRefGoogle Scholar
  69. 69.
    Griffith, J.S. (1961) The Theory of Transition Metal Ions, Cambridge University Press, Cambridge.Google Scholar
  70. 70.
    Orgel, L.E. (1960) An Introduction to Transition Metal Chemistry, Butler and Tanner, Ltd., London.Google Scholar
  71. 71.
    Burns, R.G. (1970) Mineralogical Applications of Crystal Field Theory, Cambridge University Press, Cambridge.Google Scholar
  72. 72.
    Roberts, J.D. (1962) Notes on Molecular Orbital Calculations, Benjamin, New York.Google Scholar
  73. 73.
    Ballhausen, C.J. and Gray, H.B. (1965) Molecular Orbital Theory, Benjamin, New York.Google Scholar
  74. 74.
    Vaughan, D.J. and Craig, J. R. (1978) Mineral Chemistry of Metal Sulfides, Cambridge University Press, Cambridge.Google Scholar
  75. 75.
    Sano, M. and Yamatera, H. (1982) Ions and molecules in solution, in Studies in Physical and Theoretical Chemistry, Vol.27, pp. 109 – 116.Google Scholar

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© Chapman and Hall Ltd 1985

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  • J. A. Tossell

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