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Approximate Methods for the Electronic Structures of Inorganic Complexes

  • C. J. Ballhausen
Part of the Modern Theoretical Chemistry book series (MTC, volume 8)

Abstract

A few years ago a chapter on approximate methods of inorganic complexes would have been tantamount to a paper on crystal field theory. This theory is specific to inorganic d n and f n complexes and hence no overlap with organic molecules was encountered. This is, however, no longer the case. Modern calculational and experimental methods have made it possible to probe deep into the electronic structures of all molecules and ions, thereby breaking down what was formerly a natural division between organic and inorganic theories. All the methods and problems met with in this volume can therefore be of importance when dealing with inorganic molecules and ions.

Keywords

Crystal Field Atomic Orbital Magnetic Circular Dichroism Virtual Orbital Inorganic Complex 
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.
    H. Bethe, Ann. Phys. 5, 133–208 (1929).CrossRefGoogle Scholar
  2. 2.
    J. H. Van Vleck, J. Chem. Phys. 3, 807–813 (1935).CrossRefGoogle Scholar
  3. 3.
    John P. Fackler, Jr. (ed.), Symmetry in Chemical Theory, Dowden, Hutchinson and Ross, Stroudsburg, Pennsylvania (1973).Google Scholar
  4. 4.
    P. G. Lykos and R. G. Parr, J. Chem. Phys. 24, 1166–1173 (1956).CrossRefGoogle Scholar
  5. 5.
    C. J. Ballhausen, Introduction to Ligand Field Theory, McGraw-Hill, New York (1962).Google Scholar
  6. 6.
    J. A. Pople and D. L. Beveridge, Approximate Molecular Orbital Theory, McGraw-Hill, New York (1970).Google Scholar
  7. 7.
    A. T. Amos, Mol. Phys. 5, 91–104 (1962).CrossRefGoogle Scholar
  8. 8.
    J. A. Pople, D. P. Santry, and G. A. Segal, J. Chem. Phys. 43, S129–S135 (1965).CrossRefGoogle Scholar
  9. 9.
    J. P. Dahl and C. J. Ballhausen, Adv.. Quant. Chem. 4, 170–226 (1968).CrossRefGoogle Scholar
  10. 10.
    F. J. Corbato and A. C. Switendick, in Methods in Computational Physics (B. Alder, S. Fernbach, and M. Rotenburg, eds.), Academic Press, New York and London (1963), Vol. 2, pp. 155–179.Google Scholar
  11. 11.
    M.-M. Coutière, J. Demuynck, and A. Veillard, Theor. Chim. Acta 27, 281–287 (1972).CrossRefGoogle Scholar
  12. 12.
    M.-M. Rohmer, J. Demuynck, and A. Veillard, Theor. Chim. Acta 36, 93–102 (1974).CrossRefGoogle Scholar
  13. 13.
    B. D. Bird and P. Day, J. Chem. Phys. 49, 392–403 (1968).CrossRefGoogle Scholar
  14. 14.
    J. P. Dahl and H. Johansen, Theor. Chim. Acta 11, 8–25 (1968).CrossRefGoogle Scholar
  15. 15.
    H. Johansen, Chem. Phys. Lett. 17, 569–573 (1972).CrossRefGoogle Scholar
  16. 16.
    C. A. L. Becker and J. P. Dahl, Theor. Chim. Acta 14, 26–38 (1969).CrossRefGoogle Scholar
  17. 17.
    D. R. Truax, J. A. Geer, and T. Ziegler, J. Chem. Phys. 59, 6662–6666 (1973).CrossRefGoogle Scholar
  18. 18.
    T. Ziegler, Acta Chem. Scand. A28, 29–36 (1974).CrossRefGoogle Scholar
  19. 19.
    J. Demuynck and A. Veillard, Theor. Chim. Acta 28, 241–265 (1973).CrossRefGoogle Scholar
  20. 20.
    D. A. Copeland and C. J. Ballhausen, Theor. Chim. Acta 20, 317–330 (1971).CrossRefGoogle Scholar
  21. 21.
    D. A. Copeland, Theor. Chim. Acta 32, 41–47 (1973).CrossRefGoogle Scholar
  22. 22.
    D. R. Truax, J. A. Geer, and T. Ziegler, Theor. Chim. Acta 33, 299–306 (1974).CrossRefGoogle Scholar
  23. 23.
    D. E. Ellis and T. Parameswaran, Int. J. Quant. Chem. Symp. 5, 443–449 (1971).CrossRefGoogle Scholar
  24. 24.
    T. Parameswaran and D. E. Ellis, J. Chem. Phys. 58, 2088–2095 (1973).CrossRefGoogle Scholar
  25. 25.
    A. Rauk, T. Ziegler, and D. E. Ellis, Theor. Chim. Acta 34, 49–59 (1974).CrossRefGoogle Scholar
  26. 26.
    R. D. Brown and K. R. Roby, Theor. Chim. Acta 16, 175–216 (1970).CrossRefGoogle Scholar
  27. 27.
    R. D. Brown and K. R. Roby, Theor. Chim. Acta 16, 273–302 (1970).Google Scholar
  28. 28.
    R. D. Brown and P. G. Burton, Theor. Chim. Acta. 18, 309–328 (1970).CrossRefGoogle Scholar
  29. 29.
    W. Th. A. M. van der Lugt, Int. J. Quant. Chem. 6, 859–880 (1972).CrossRefGoogle Scholar
  30. 30.
    D. W. Clack, J. Chem. Soc. Faraday II 68, 1672–1678 (1972).CrossRefGoogle Scholar
  31. 31.
    D. W. Clack, N. S. Hush, and J. R. Yandle, J. Chem. Phys. 57, 3503–3510 (1972).CrossRefGoogle Scholar
  32. 32.
    A. Serafini, J.-M. Savariault, P. Cassoux, and J.-F. Labarre, Theor. Chim. Acta 36, 241–247 (1975).CrossRefGoogle Scholar
  33. 33.
    D. W. Clack, Mol Phys. 27, 1513–1519 (1974).CrossRefGoogle Scholar
  34. 34.
    D. W. Clack and W. Smith, Theor. Chim. Acta 36, 87–92 (1974).CrossRefGoogle Scholar
  35. 35.
    D. W. Clack and W. Smith, J. Chem. Soc. Dalton 1974, 2015–2020.Google Scholar
  36. 36.
    J. H. van Santen and J. S. van Wieringen, Rec. Trav. Chim. Pays Bos 71, 420–430 (1952).CrossRefGoogle Scholar
  37. 37.
    P. O’Donnell Offenhartz, J. Am. Chem. Soc. 91, 5699–5704 (1969).CrossRefGoogle Scholar
  38. 38.
    P. O’Donnell Offenhartz, J. Am. Chem. Soc. 92, 2599–2602 (1970).CrossRefGoogle Scholar
  39. 39.
    J. W. Richardson, D. M. Vaught, T. F. Soûles, and R. R. Powell, J. Chem. Phys. 50, 3633–3634 (1969).CrossRefGoogle Scholar
  40. 40.
    C. J. Ballhausen, in Spectroscopy in Inorganic Complexes (C. N. R. Rao and J. R. Ferraro, eds.), Academic Press, New York and London (1970), Vol. 1, pp. 1–28.Google Scholar
  41. 41.
    P. J. Stephens, Ann. Rev. Phys. Chem. 25, 201–232 (1974).CrossRefGoogle Scholar
  42. 42.
    R. D. Brown, B. H. James, M. F. O’Dwyer, and K. R. Roby, Chem. Phys. Lett. 1, 459–464 (1967).CrossRefGoogle Scholar
  43. 43.
    C. J. Ballhausen and A. D. Liehr, J. Mol. Spect. 2, 342–360 (1958).CrossRefGoogle Scholar
  44. 44.
    P. N. Schatz, A. J. McCaffery, W. Suëtaka, G. N. Henning, A. B. Ritchie, and P. J. Stephens, J. Chem. Phys. 45, 722–734 (1966).CrossRefGoogle Scholar
  45. 45.
    C. J. Ballhausen, Theor. Chim. Acta 1, 285–293 (1963).CrossRefGoogle Scholar
  46. 46.
    C. J. Ballhausen, J. P. Dahl, and I. Trabjerg, Colloques Int. Cent. Natn. Rech. Scient. 191, 69–72 (1970).Google Scholar
  47. 47.
    L. W. Johnson and S. P. McGlynn, Chem. Phys. Lett. 10, 595–599 (1971).CrossRefGoogle Scholar
  48. 48.
    L. W. Johnson, E. Hughes, Jr., and S. P. McGlynn, J. Chem. Phys. 55, 4476–4480 (1971).CrossRefGoogle Scholar
  49. 49.
    C. J. Ballhausen and I. Trabjerg, Mol. Phys. 24, 689–693 (1972).CrossRefGoogle Scholar
  50. 50.
    E. U. Condon and G. H. Shortley, The Theory of Atomic Spectra, Cambridge University Press (1935).Google Scholar
  51. 51.
    E. König and S. Kremer, Theor. Chim. Acta 23, 12–20 (1971).CrossRefGoogle Scholar
  52. 52.
    E. König and S. Kremer, Theor. Chim. Acta 26, 311–320 (1972).CrossRefGoogle Scholar
  53. 53.
    C. J. Ballhausen and W. Moffitt,J. Inorg. Nucl. Chem. 3, 178–181 (1956).CrossRefGoogle Scholar
  54. 54.
    R. Finkelstein and J. H. Van Vleck, J. Chem. Phys. 8, 790–797 (1940).CrossRefGoogle Scholar
  55. 55.
    F. E. Use and H. Hartmann, Z. Naturforsc. 6a, 751–754 (1951).Google Scholar
  56. 56.
    Y. Tanabe and S. Sugano, J. Phys. Soc. Japan 9, 753–766 (1954).CrossRefGoogle Scholar
  57. 57.
    Y. Tanabe and S. Sugano, J. Phys. Soc. Japan 9, 766–779 (1954).CrossRefGoogle Scholar
  58. 58.
    L. E. Orgel, J. Chem. Phys. 23, 1004–1014 (1955).CrossRefGoogle Scholar
  59. 59.
    A. D. Liehr and C. J. Ballhausen, Ann. Phys. N.Y. 2, 134–155 (1959).CrossRefGoogle Scholar
  60. 60.
    A. D. Liehr, J. Phys. Chem. 67, 1314–1328 (1963).CrossRefGoogle Scholar
  61. 61.
    R. M. Macfarlane, J. Chem. Phys. 39, 3118–3126 (1963).CrossRefGoogle Scholar
  62. 62.
    P. J. McCarthy and M. T. Vala, Mol. Phys. 25, 17–34 (1973).CrossRefGoogle Scholar
  63. 63.
    J. Jortner and G. C. Morris, J. Chem. Phys. 51, 3689–3691 (1969).CrossRefGoogle Scholar
  64. 64.
    W. Moffitt, J. Chem. Phys. 25, 1189–1198 (1956).CrossRefGoogle Scholar
  65. 65.
    J.-P. Mathieu, J. Chim. Physique 33, 78–98 (1936).Google Scholar
  66. 66.
    J. H. Van Vleck,J. Chem. Phys. 8, 787–789 (1940).CrossRefGoogle Scholar
  67. 67.
    H. U. Güdel, I. Trabjerg, M. Vala, and C. J. Ballhausen, Mol. Phys. 24, 1227–1232 (1972).CrossRefGoogle Scholar
  68. 68.
    L. R. Ingersoll, P. Rudnick, F. G. Slack, and N. Underwood, Phys. Rev. 57, 1145–1153 (1940).CrossRefGoogle Scholar
  69. 69.
    M. H. L. Pryce, G. Agnetta, T. Garofano, M. B. Palma-Vittorelli, and M. U. Palma, Phil. Mag. 10, 477–496 (1964).CrossRefGoogle Scholar
  70. 70.
    E. I. Solomon and C. J. Ballhausen, Mol. Phys. 29, 279–299 (1975).CrossRefGoogle Scholar
  71. 71.
    W. Moffitt, G. L. Goodman, M. Fred, and B. Weinstock, Mol. Phys. 2, 109–122 (1959).CrossRefGoogle Scholar
  72. 72.
    B. Weinstock and G. L. Goodman, Adv. Chem. Phys. 9, 169–319 (1965).CrossRefGoogle Scholar
  73. 73.
    C. J. Ballhausen, Theor. Chim. Acta 24, 234–240 (1972).CrossRefGoogle Scholar
  74. 74.
    J. C. Eisenstein and M. H. L. Pryce, Proc. Roy. Soc. A 255, 181–198 (1960).CrossRefGoogle Scholar
  75. 75.
    J. C. Eisenstein and M. H. L. Pryce, Proc. Roy. Soc. A 229, 20–38 (1955).CrossRefGoogle Scholar
  76. 76.
    J. C. Eisenstein and M. H. L. Pryce, Proc. Roy. Soc. A 238, 31–45 (1956).CrossRefGoogle Scholar
  77. 77.
    P. Brint and A. J. McCaffery, Mol Phys. 25, 311–322 (1973).CrossRefGoogle Scholar
  78. 78.
    M. Wolfsberg and L. Helmholz, J. Chem. Phys. 20, 837–843 (1952).CrossRefGoogle Scholar
  79. 79.
    C. J. Ballhausen and H. B. Gray, Inorg. Chem. 1, 111–122, (1962).CrossRefGoogle Scholar
  80. 80.
    H. B. Gray and N. A. Beach, J. Am. Chem. Soc. 85, 2922–2927 (1963).CrossRefGoogle Scholar
  81. 81.
    H. Basch, A. Viste, and H. B. Gray, J. Chem. Phys. 44, 10–19 (1966).CrossRefGoogle Scholar
  82. 82.
    R. F. Fenske and C. C. Sweeney, Inorg. Chem. 3, 1105–1113 (1964).CrossRefGoogle Scholar
  83. 83.
    R. F. Fenske and D. D. Radtke, Inorg. Chem. 7, 479–487 (1968).CrossRefGoogle Scholar
  84. 84.
    A. Dutta-Ahmed and E. A. Boudreux, Inorg. Chem. 12, 1590–1602 (1973).CrossRefGoogle Scholar
  85. 85.
    C. E. Schäffer, in Structure and Bonding (J. D. Dunitz et al., eds.), Springer Verlag, Berlin (1973), Vol. 14, pp. 69–110.Google Scholar
  86. 86.
    C. E. Schäffer, in Wave Mechanics—The First Fifty Years (W. C. Price, S. S. Chissick, and T. Ravensdale, eds.), Butterworths, London (1973), pp. 174–192.Google Scholar
  87. 87.
    W. H. Kleiner, J. Chem. Phys. 20, 1784–1791 (1952).CrossRefGoogle Scholar
  88. 88.
    C. J. Ballhausen and J. P. Dahl, Theor. Chim. Acta 34, 169–174 (1974).CrossRefGoogle Scholar
  89. 89.
    C. J. Ballhausen, N. Bjerrum, R. Dingle, K. Eriks, and C. R. Hare, Inorg. Chem. 4, 514–518 (1965).CrossRefGoogle Scholar
  90. 90.
    J. Brigando, Bull. Soc. Chim. France 1957, 503–516.Google Scholar
  91. 91.
    J. P. Dahl, R. Dingle, and M. T. Vala, Acta. Chem. Scand. 23, 47–55 (1969).CrossRefGoogle Scholar
  92. 92.
    C. D. Cowman, C. J. Ballhausen, and H. B. Gray, J. Am. Chem. Soc. 95, 7873–7875 (1973).CrossRefGoogle Scholar
  93. 93.
    P. J. Stephens, A. J. McCaffery, and P. N. Schatz, Inorg. Chem. 7, 1923–1925 (1968).CrossRefGoogle Scholar
  94. 94.
    H. B. Gray and C. J. Ballhausen, J. Am. Chem. Soc. 85, 260–265 (1963).CrossRefGoogle Scholar
  95. 95.
    S. P. Piepho, P. N. Schatz, and A. J. McCaffery, J. Am. Chem. Soc. 91, 5994–6001 (1969).CrossRefGoogle Scholar

Copyright information

© Plenum Press, New York 1977

Authors and Affiliations

  • C. J. Ballhausen
    • 1
  1. 1.Department of Physical Chemistry, H. C. Ørsted InstitutetKøbenhavns UniversitetCopenhagenDenmark

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