Skip to main content
SpringerLink
Log in

Quantum-chemical methods of studying the electronic structure of molecules and diffraction experiments

  • Review
  • Published:
Journal of Structural Chemistry Aims and scope Submit manuscript

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Literature cited

  1. M. M. Mestechkin, in: Problems of Quantum Chemistry [in Russian], Izd. LGU, Leningrad (1963), p. 14.

    Google Scholar 

  2. M. Dewar, Molecular Orbital Theory in Organic Chemistry [Russian translation], Mir, Moscow (1972).

    Google Scholar 

  3. J. Almlöf, J. Lindgren, and J. Tegenfeldt, Mol. Struct.,14, 427 (1972); J. Almlöf and U. Wahlgren, Theor. Chim. Acta,28, 161 (1973).

    Google Scholar 

  4. R. McWeeny, Acta Cryst.,4, 513 (1951).

    Google Scholar 

  5. R. McWeeny, Acta Cryst.,5, 463 (1952).

    Google Scholar 

  6. R. McWeeny, Acta Cryst.,6, 631 (1953).

    Google Scholar 

  7. R. McWeeny, Acta Cryst.,7, 180 (1954).

    Google Scholar 

  8. I. D. Datt and R. P. Ozerov, Zh. Strukt. Khim.,16, 509 (1975); R. P. Ozerov and Y. D. Datt, Atomic Energy Rev.,13, 651 (1975).

    Google Scholar 

  9. M. A. Porai-Koshits, Practical Course of X-Ray Structural Analysis [in Russian], Vol. 2, Izd. MGU, Moscow (1960).

    Google Scholar 

  10. R. W. James and G. W. Brindley, Philos. Mag. (7),12, 81 (1931).

    Google Scholar 

  11. J. C. Slater, Phys. Rev.,36, 57 (1930); W. E. Duncanson and C. A. Coulson, Proc. Soc. Edinburgh,A62, 37 (1944).

    Google Scholar 

  12. J. Sneddon, Fourier Transformations [Russian translation], IL, Moscow (1955).

    Google Scholar 

  13. G. E. Bacon, Acta Cryst.,5, 492 (1952).

    Google Scholar 

  14. W. Cochran, Acta Cryst.,6, 812 (1953).

    Google Scholar 

  15. A. J. Freeman, Acta Cryst.,12, 261 (1959).

    Google Scholar 

  16. A. J. Freeman, Phys. Rev.,113, 169 (1959).

    Google Scholar 

  17. R. J. Weiss and A. J. Freeman, J. Phys. Chem. Solids.,10, 147 (1959).

    Google Scholar 

  18. C. J. Fritchie, Acta Cryst.,20, 27 (1966).

    Google Scholar 

  19. B. Dawson, Acta Cryst.,17, 997 (1964).

    Google Scholar 

  20. B. Dawson, Proc. R. Soc.,A298, 255 (1967); Proc. R. Soc.,A298, 255 (1967); Proc. R. Soc.,A298, 379 (1967).

    Google Scholar 

  21. W. Cochran, Acta Cryst.,4, 408 (1951).

    Google Scholar 

  22. J. L. Amoros and M. Canut-Amoros, Z. Cryst.,124, 262 (1967).

    Google Scholar 

  23. R. Stewart, J. Chem. Phys.,48, 4882 (1968).

    Google Scholar 

  24. L. N. Becka and D. W. J. Cruickshank, Proc. R. Soc.,A273, 435 (1963).

    Google Scholar 

  25. P. Coppens, T. M. Sabine, R. G. Delaplane, and D. A. Ibers, Acta Cryst.,B25, 2451 (1969).

    Google Scholar 

  26. J. A. Duckworth, B. T. M. Willis, and G. S. Pawley, Acta Cryst.,A26, 263 (1970).

    Google Scholar 

  27. D. A. Matthews and G. D. Stucky, J. Am. Chem. Soc.,93, 5954 (1971).

    Google Scholar 

  28. P. Coppens and A. Vos, Acta Cryst.,B27, 146 (1971).

    Google Scholar 

  29. P. Coppens, Acta Cryst.,B30, 255 (1974).

    Google Scholar 

  30. R. R. Stewart, Acta Cryst.,A24, 497 (1968).

    Google Scholar 

  31. K. Kurki-Suonio and V. Meisalo, Ann. Acad. Sci. Fenn., Ser. A6,241, 3 (1967).

    Google Scholar 

  32. K. Kurki-Suonio, Acta Cryst.,A24, 379 (1968).

    Google Scholar 

  33. F. L. Hirshfeld, Acta Cryst.,B27, 769 (1971).

    Google Scholar 

  34. M. Harel and F. L. Hirshfeld, Acta Cryst.,B31, 162 (1975).

    Google Scholar 

  35. R. Stewart, J. Chem. Phys.,58, 1668 (1973).

    Google Scholar 

  36. J. J. Bentley and R. Stewart, J. Chem. Phys.,63, 3794 (1975).

    Google Scholar 

  37. A. Ruuskanen and K. Kurki-Suonio, J. Phys. Soc. Japan,34, 715 (1973).

    Google Scholar 

  38. M. V. Linkoaho, Acta Cryst.,A25, 450 (1969).

    Google Scholar 

  39. R. Stewart, Acta Cryst.,A32, 565 (1976).

    Google Scholar 

  40. W. Hamilton, Ann. Rev. Phys. Chem.,13, 19 (1962).

    Google Scholar 

  41. K. Ruedenberg, Rev. Mod. Phys.,34, 326 (1962) [Russian translation: K. Ruedenberg, The Physical Natur eof the Chemical Bond, Mir, Moscow (1964)].

    Google Scholar 

  42. E. Clementi, J. Chem. Phys.,46, 4731 (1967).

    Google Scholar 

  43. P. P. M. Groenewegen, L. Zeewalkink, and D. Feil, Acta Cryst.,A27, 487 (1971).

    Google Scholar 

  44. P. Coppens, Acta Cryst.,A25, 180 (1969).

    Google Scholar 

  45. R. Stewart, J. Chem. Phys.,51, 4569 (1969).

    Google Scholar 

  46. R. McWeeny and B. Sutcliffe, The Quantum Mechanics of Molecules [Russian translation], Mir, Moscow (1972).

    Google Scholar 

  47. P. Coppens, L. Csonka, and T. V. Willoughby, Science,167, 1126 (1970).

    Google Scholar 

  48. R. G. Little, D. Pautler, and P. Coppens, Acta Cryst.,B27, 1494 (1971).

    Google Scholar 

  49. P. Coppens, Acta Cryst.,B27, 1931 (1971).

    Google Scholar 

  50. P. Coppens, D. Pautler, and J. F. Griffin, J. Am. Chem. Soc.,93, 1051 (1971).

    Google Scholar 

  51. P. Coppens, T. V. Willoughby, and L. N. Csonka, Acta Cryst.,A27, 248 (1971).

    Google Scholar 

  52. D. A. Matthews, G. D. Stucky, and P. Coppens, J. Am. Chem. Soc.,94, 8001 (1972).

    Google Scholar 

  53. D. S. Jones, D. Pautler, and P. Coppens, Acta Cryst.,A28, 635 (1972).

    Google Scholar 

  54. W. F. Copper, F. K. Larsen, P. Coppens, and R. F. Giese, Am. Mineral.,58, 21 (1973).

    Google Scholar 

  55. R. Stewart, J. Chem. Phys.,53, 205 (1970).

    Google Scholar 

  56. G. E. Bacon, Neutron Diffraction, Clarendon Press, Oxford (1962).

    Google Scholar 

  57. R. Stewart, J. Chem. Phys.,50, 2485 (1969).

    Google Scholar 

  58. R. H. O'Connor and E. N. Maslen, Acta Cryst.,B30, 383 (1974).

    Google Scholar 

  59. A. J. Allen-Williams, W. T. Delaney, R. Furina, E. H. Maslen, R. H. O'Connor, J. N. Varghese, and Yung Fook Hong, Acta Cryst.,A31, 101 (1975).

    Google Scholar 

  60. J. F. McConnell and P. Sanger, Acta Cryst.,A26, 83 (1970).

    Google Scholar 

  61. R. Stewart, J. Chem. Soc.,58, 4430 (1973).

    Google Scholar 

  62. W. Hamilton, Statistics in Physical Science, Ronald Press, N. Y. (1963).

    Google Scholar 

  63. P. Coppens, MTP Intern. Rev. Sci., Ser. 2, 11 (1975).

    Google Scholar 

  64. D. S. Jones and W. R. Lipscomb, Acta Cryst.,A26, 196 (1970).

    Google Scholar 

  65. L. J. Massa and W. L. Clinton, Trans. Am. Cryst. Assoc.,8, 149 (1972); W. L. Clinton and L. J. Massa, Phys. Rev. Lett.,20, 1363 (1972).

    Google Scholar 

  66. V. G. Tsirel'son, M. M. Mestechkin, and R. P. Ozerov, Dokl. Akad. Nauk SSSR,233, 108 (1977).

    Google Scholar 

  67. E. N. Treushnikov, V. V. Ilyukhin, and V. N. Belov, Dokl. Akad. Nauk SSSR,222, 596 (1977); E. N. Treushnikov, V. V. Ilyukhin, and N. V. Belov, Dokl. Akad. Nauk SSSR,225, 1068 (1975); E. N. Treushnikov, B. N. Grechushnikov, V. V. Ilyukhin, and N. V. Belov, Kristallografiya,21, 297 (1976).

    Google Scholar 

  68. E. Condon and E. Shortley, Theory of Atomic Spectra [Russian translation], IL, Moscow (1949).

    Google Scholar 

  69. R. McWeeny, Nature,166, 4209, 21 (1950).

    Google Scholar 

  70. S. F. Boys, Proc. R. Soc.,A200, 542 (1950).

    Google Scholar 

  71. M. G. Veselov (editor), Methods for Calculating the Electronic Structure of Atoms and Molecules [in Russian], LGU, Leningrad (1976).

    Google Scholar 

  72. M. P. Barnett and C. A. Coulson, Phil. Trans. R. Soc.,A243, 221 (1951).

    Google Scholar 

  73. M. P. Barnett, in: Methods in Computational Physics, Vol. 2, Academic Press, N. Y. (1963), p. 95.

    Google Scholar 

  74. F. J. Corbato and A. C. Switendick, in: Methods in Computational Physics, Vol. 2, Academic Press, N. Y. (1963), p. 155.

    Google Scholar 

  75. C. A. Coulson, Proc. Cambridge Philos. Soc.,33, 104 (1937).

    Google Scholar 

  76. C. Tavard, M. Roualt, M. Roux, and M. Cornille, J. Chim. Phys.,61, 1324 (1964).

    Google Scholar 

  77. R. A. Bonham, J. Phys. Soc. Japan,20, 2260 (1965).

    Google Scholar 

  78. S. Huzinaga, J. Chem. Phys.,42, 1293 (1965).

    Google Scholar 

  79. K. Oohata, H. Taketa, and S. Huzinaga, J. Phys. Soc. Japan,21, 2306 (1966).

    Google Scholar 

  80. W. J. Hehre, R. Stewart, and J. A. Pople, J. Chem. Phys.,51, 2657 (1969).

    Google Scholar 

  81. R. Stewart, J. Chem. Phys.,52, 431 (1970).

    Google Scholar 

  82. H. Taketa, S. Huzinaga, and K. Oohata, J. Phys. Soc. Japan,21, 2313 (1966).

    Google Scholar 

  83. C. A. Coulson and M. W. Thomas, Acta Cryst.,B27, 1354 (1971).

    Google Scholar 

  84. M. W. Thomas, Acta Cryst.,B27, 1760 (1971); Acta Cryst.,B28, 2206 (1972).

    Google Scholar 

  85. D. W. J. Cruichshank, Acta Cryst.,9, 747 (1956).

    Google Scholar 

  86. R. Hosemann and S. N. Bagchi, Direct Analysis of Diffraction by Matter, North Holland, Amsterdam (1962).

    Google Scholar 

  87. J. B. Roberto and B. W. Baterman, Phys. Rev.,B2, 3220 (1970).

    Google Scholar 

  88. D. Keating, A. Nunes, B. W. Baterman, and J. Hastings, Phys. Rev.B4, 2472 (1971).

    Google Scholar 

  89. P. Trucano and B. W. Baterman, Phys. Rev.,B6, 3659 (1972).

    Google Scholar 

  90. J. C. Philips, Phys. Lett.,A37, 434 (1971).

    Google Scholar 

  91. F. L. Hirshfeld, Acta Cryst.,A32, 239 (1976).

    Google Scholar 

  92. D. W. J. Cruickshank, Acta Cryst.,9, 754 (1956).

    Google Scholar 

  93. V. Schomacker and K. N. Trueblood, Acta Cryst.,B24, 63 (1968).

    Google Scholar 

  94. E. D. Stevens, J. Rys, and P. Coppens, Acta Cryst.,A33, 333 (1977).

    Google Scholar 

  95. A. I. Kitaigorodskii, Molecular Crystals [in Russian], Nauka, Moscow (1971).

    Google Scholar 

  96. G. C. Verschoor and E. Keulne, Acta Cryst.,B27, 134 (1971).

    Google Scholar 

  97. B. Dawson, A. C. Harley, and V. W. Maslen, Proc. R. Soc.,A289, 289 (1967).

    Google Scholar 

  98. B. Dawson and B. T. M. Willis, Proc. R. Soc.,A298, 307 (1967).

    Google Scholar 

  99. G. A. Jeffrey and D. W. J. Cruickshank, Quart. Rev. Chem. Soc. (London),7, 335 (1953).

    Google Scholar 

  100. R. F. Stewart and I. H. Jensen, Z. Krist.,128, 133 (1969).

    Google Scholar 

  101. R. F. Iwasaki and S. Yoshihiko, Acta Cryst.,23, 56 (1967); R. F. Iwasaki, and S. Yoshihiko, Acta Cryst.,23, 64 (1967).

    Google Scholar 

  102. W. C. Hamilton, Acta Cryst.,A25, 194 (1969).

    Google Scholar 

  103. A. F. J. Ruysink and A. Vos, Acta Cryst.,A30, 503 (1974).

    Google Scholar 

  104. J. C. Hanson, L. S. Sieker, and L. H. Jensen, Acta Cryst.,B29, 797 (1973).

    Google Scholar 

  105. P. Coppens, Acta Cryst.,B28, 1638 (1972).

    Google Scholar 

  106. Proceedings of the Cambridge Conference on the Accurate Determination of X-Ray Intensities and Structure Factors, Acta Cryst.,A25, Part 1 (1969).

  107. Abstracts of Papers Communicated to the 10th International Congress of Crystallography of the International Union of Crystallography, Acta Cryst.,A31, Part 3 (1975).

  108. Proceedings of the Symposium on Experimental and Theoretical Studies of Electron Densities, Trans. Am. Cryst. Assoc., 8 (1972).

  109. P. Coppens, Angew. Chem.,89, 33 (1977).

    Google Scholar 

  110. R. Stewart, J. Chem. Phys.,57, 1664 (1972).

    Google Scholar 

  111. P. Coppens, Y. W. Yang, R. H. Blessing, W. F. Cooper, and F. K. Larsen, J. Am. Chem. Soc.,99, 760 (1977).

    Google Scholar 

Download references

Authors
  1. V. G. Tsirel'son
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. R. P. Ozerov
    View author publications

    You can also search for this author in PubMed Google Scholar

Additional information

D. I. Mendeleev Institute of Chemical Technology, Moscow. Translated from Zhurnal Strukturnoi Khimii, Vol. 19, No. 3, pp. 558–575. May–June, 1978.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Tsirel'son, V.G., Ozerov, R.P. Quantum-chemical methods of studying the electronic structure of molecules and diffraction experiments. J Struct Chem 19, 487–505 (1978). https://doi.org/10.1007/BF00753291

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00753291

Keywords

Search

Navigation