Advertisement

The SCF-Xα Scattered-Wave Method

  • K. H. Johnson
  • J. G. NormanJr.
  • J. W. D. Connolly
Part of the The IBM Research Symposia Series book series (IRSS)

Abstract

The recently developed SCF-Xα scattered-wave theory of molecular electronic structure and localized states in solids is reviewed. Calculations of the electronic structures and cohesive properties of small and medium sized molecules are described. The ionization energies and optical properties are interpreted, using the transition-state procedure, which accounts for the effects of spin-orbital relaxation. Emphasis is on applications to more complex systems, and as illustrative examples, results for metal complexes and biological macromolecules are described. In the latter applications, the electronic structure of a macromolecule is built up from the SCF-Xα charge distributions of suitably chosen component polyatomic clusters. The final section is devoted primarily to a summary of applications to localized states in solids, including those associated with crystal defects, excitons, magnetism, and chemisorption.

Keywords

Spin Orbital Internuclear Distance Electronic Energy Level Electronic Charge Density Equilibrium Internuclear Distance 
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.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    J. C. Slater and K. H. Johnson, Phys. Rev. B5, 844 (1972).CrossRefGoogle Scholar
  2. 2.
    K. H. Johnson and F. C. Smith, Jr., Phys. Rev. B5, 831 (1972).CrossRefGoogle Scholar
  3. 3.
    J. C. Slater, in Advances in Quantum Chemistry, edited by P.-O. Lowdin (Academic, New York, 1972), Vol. 6.Google Scholar
  4. 4.
    K. H. Johnson, in Advances in Quantum Chemistry, edited by P.-O. Lowdin (Academic, New York, in press), Vol. 7.Google Scholar
  5. 5.
    K. H. Johnson and F. C. Smith, Jr., Chem. Phys. Letters 7, 541 (1970).CrossRefGoogle Scholar
  6. 6.
    K. H. Johnson and F. C. Smith, Jr., Intern. J. Quantum Chem. 5S, 429 (19 71).Google Scholar
  7. 7.
    K. H. Johnson and F. C. Smith, Jr., Chem. Phys. Letters 10, 219 (1971).CrossRefGoogle Scholar
  8. 8.
    J. W. D. Connolly and K. H. Johnson, Chem. Phys. Letters 10, 616 (1971).CrossRefGoogle Scholar
  9. 9.
    K. Schwarz and J. W. D. Connolly, J. Chem. Phys. 55, 4710 (1971).CrossRefGoogle Scholar
  10. 10.
    U. Wahlgren and K. H. Johnson, J. Chem. Phys. 56, 3715 (1972).CrossRefGoogle Scholar
  11. 11.
    K. H. Johnson and U. Wahlgren, Intern. J. Quantum Chem. (in press).Google Scholar
  12. 12.
    J. W. D. Connolly, Intern. J. Quantum Chem. (in press).Google Scholar
  13. 13.
    J. W. D. Connolly and J. R. Sabin, J. Chem. Phys. (in press).Google Scholar
  14. 14.
    J. B. Danese, Intern. J. Quantum Chem. (in press).Google Scholar
  15. 15.
    G. W. Pratt, Jr., J. Nonmetals (in press).Google Scholar
  16. 16.
    J. C. Slater, T. M. Wilson, and J. H. Wood, Phys. Rev. 179, 28 (1969).CrossRefGoogle Scholar
  17. 17.
    J. C. Slater, J. B. Mann, T. M. Wilson, and J. H. Wood, Phys. Rev. 184, 672 (1969).CrossRefGoogle Scholar
  18. 18.
    J. C. Slater and J. H. Wood, Intern. J. Quantum Chem. 4S, 3 (1971).Google Scholar
  19. 19.
    J. C. Slater, Phys. Rev. 81, 385 (1951); 82, 538 (1951).CrossRefGoogle Scholar
  20. 20.
    R. Gaspar, Acta Phys. Hung. 3, 263 (1954).CrossRefGoogle Scholar
  21. 21.
    W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).CrossRefGoogle Scholar
  22. 22.
    F. Herman and S. Skillman, Atomic Structure Calculations (Prentice-Hall, Englewood Cliffs, N. J., 1963 ).Google Scholar
  23. 23.
    K. Schwarz, Phys. Rev. B5, 2466 (1972).CrossRefGoogle Scholar
  24. 24.
    J. Korringa, Physica 13, 392 (1947).CrossRefGoogle Scholar
  25. 25.
    W. Kohn and N. Rostoker, Phys. Rev. 94, 1111 (1954).CrossRefGoogle Scholar
  26. 26.
    J. W. D. Connolly (unpublished results).Google Scholar
  27. 27.
    J. W. D. Connolly, C. Nordling, U. Gelius, and H. Siegbahn (unpublished results).Google Scholar
  28. 28.
    U. Wahlgren and K. H. Johnson (unpublished results).Google Scholar
  29. 29.
    J. G. Norman, Jr., K. H. Johnson, and F. A. Cotton (unpublished results).Google Scholar
  30. 30.
    K. Siegbahn, C. Nordling, G. Johansson, J. Hedman, P.-F. Heden, K. Hamrin, U. Gelius, T. Bergmark, L.-O. Werme, R. Manne, and Y. Baer, ESCA Applied to Free Molecules ( North-Holland, Amsterdam, 1969 ).Google Scholar
  31. 31.
    U. Gelius, B. Roos, and P. Siegbahn, Chem. Phys. Letters 4, 471 (1970); U. Gelius, private communication for the molecular-orbital energies.CrossRefGoogle Scholar
  32. 32.
    Recent modifications to the SCF-Xα-SW computational procedure now permit the calculations to be done in less than half this time.Google Scholar
  33. 33.
    G. Berthier, A. Y. Meyer, and L. Draud, Jerusalem Symposium on Quantum Chemistry and Biochemistry, edited by E. D. Bergmann and B. Pullman (Jerusalem Academic Press, 1971), Vol. 3, p. 174.Google Scholar
  34. 34.
    D. R. Kearns, J. Chem. Phys. 36, 1608 (1962).CrossRefGoogle Scholar
  35. 35.
    J. C. Slater, Quantum Theory of Molecules and Solids, Vol. 1 ( McGraw-Hill, New York, 1963 ).Google Scholar
  36. 36.
    G. Das and A. C. Wahl, J. Chem. Phys. 44, 87 (1966).CrossRefGoogle Scholar
  37. 37.
    S. Weiss and G. E. Leroi, J. Chem. Phys. 48, 962 (1968).CrossRefGoogle Scholar
  38. 38.
    F. A. Cotton and G. Wilkinson, Advanced Inorganic Chemistry, 2nd ed. ( Interscience, New York, 1966 ), p. 489.Google Scholar
  39. 39.
    F. A. Cotton (private communication).Google Scholar
  40. 40.
    L. Pauling and M. Simonetta, J. Chem. Phys. 20, 29 (1952).CrossRefGoogle Scholar
  41. 41.
    C. R. Brundle, N. A. Kuebler, M. B. Robin, and H. Basch, Inorg. Chem. 11, 20 (1972).CrossRefGoogle Scholar
  42. 42.
    J. Tetlow, Z. Phys. Chem. B40, 397 (1938); B43, 198 (1939).Google Scholar
  43. 43.
    M. Wolfsberg and L. Helmholz, J. Chem. Phys. 20, 837 (1952).CrossRefGoogle Scholar
  44. 44.
    S. Holt and C. J. Ballhausen, Theoret. Chim. Acta 7, 313 (1967).CrossRefGoogle Scholar
  45. 45.
    C. J. Ballhausen and A. D. Liehr, J. Mol. Spectry. 2, 342 (1958).CrossRefGoogle Scholar
  46. 46.
    R. F. Fenske and C. Sweeney, Inorg. Chem. 3, 1105 (1964).CrossRefGoogle Scholar
  47. 47.
    A. Viste and H. B. Gray, Inorg. Chem. 3, 1113 (1964).CrossRefGoogle Scholar
  48. 48.
    L. Oleari, G. de Michelis, and L. diSipio, Mol. Phys. 10, 1111 (1966).Google Scholar
  49. 49.
    R. D. Brown, B. H. James, M. F. O’Dwyer, and K. R. Roby, Chem. Phys. Letters 1, 459 (1967).CrossRefGoogle Scholar
  50. 50.
    J. P. Dahl and C. J. Ballhausen, in Advances in Quantum Chemistry, edited by P.-O. Lowdin ( Academic Press, New York, 1968 ), Vol. 4, p. 170.Google Scholar
  51. 51.
    J. P. Dahl and H. Johansen, Theoret. Chim. Acta 11, 8 (1968).CrossRefGoogle Scholar
  52. 52.
    I. H. Hillier and V. R. Saunders, Proc. Roy. Soc. (London) A320, 161 (1970).CrossRefGoogle Scholar
  53. 53.
    I. H. Hillier and V. R. Saunders, Chem. Phys. Letters 9, 219 (1971).CrossRefGoogle Scholar
  54. 54.
    P. D. Dacre and M. Elder, Chem. Phys. Letters 11, 377 (1971).CrossRefGoogle Scholar
  55. 55.
    R. C. L. Mooney, Phys. Rev. 32, 1306 (1931).CrossRefGoogle Scholar
  56. 56.
    K. H. Johnson (unpublished results).Google Scholar
  57. 57.
    R. P. Messmer, U. Wahlgren, and K. H. Johnson (unpublished results).Google Scholar
  58. 58.
    L. Noodleman and K. H. Johnson (unpublished results).Google Scholar
  59. 59.
    D. Choo and G. W. Pratt, Jr. (unpublished results).Google Scholar
  60. 60.
    A. Arnone, C. J. Bier, F. A. Cotton, V. W. Day, E. E. Hazen, Jr., D. C. Richardson, J. S. Richardson, and A. Yonath, J. Biol. Chem. 246, 2302 (1971).Google Scholar
  61. 61.
    F. A. Cotton, V. W. Day, E. E. Hazen, Jr., and Mrs. S. Larsen, J. Amer. Chem. Soc. (to be published).Google Scholar
  62. 62.
    R. Kaplow, W. Choo, and K. H. Johnson (unpublished results).Google Scholar
  63. 63.
    R. P. Messmer and K. H. Johnson (unpublished results).Google Scholar
  64. 64.
    G. D. Watkins and R. P. Messmer (this volume).Google Scholar

Copyright information

© Plenum Press, New York 1973

Authors and Affiliations

  • K. H. Johnson
    • 1
  • J. G. NormanJr.
    • 1
  • J. W. D. Connolly
    • 2
  1. 1.Department of Metallurgy and Materials ScienceMassachusetts Institute of TechnologyCambridgeUSA
  2. 2.Department of PhysicsUniversity of FloridaGainesvilleUSA

Personalised recommendations