On the additivity of van der Waals radii[hair space]

(Note: The full text of this document is currently only available in the PDF Version )

Stepan S. Batsanov


Abstract

A review of gas-phase spectroscopic data of van der Waals complexes shows that heteroatomic contacts are systematically longer and their energies lower than the averages for corresponding homoatomic ones. The differences depend on electronic polarisabilities α of contacting atoms, according to empirical formulae Δrw = c[(α2 – α1)[hair space]1]1 < α2) and ΔE = a(α2 – α1)n (n = 1–1.2). A novel system of van der Waals radii, corrected for this effect, is suggested for rare gases, H, N, O, halogens and metals; for di- and poly-atomic molecules as well as for isolated atoms.


References

  1. E. Mack, J. Am. Chem. Soc., 1932, 54, 2141 CrossRef CAS; N. V. Sidgwick, Annu. Rep. Prog. Chem., 1933, 29, 64 Search PubMed.
  2. A. I. Kitaigorodskii, Organic Chemical Crystallography, Consultants Bureau, New York, 1961 Search PubMed.
  3. L. Pauling, The Nature of the Chemical Bond, Cornell University Press, Ithaca, 1st edn., 1939, 3rd edn., 1960 Search PubMed.
  4. S. C. Nyburg and C. H. Faerman, Acta Crystallogr., Sect. B, 1985, 41, 274 CrossRef.
  5. N. Allinger, Adv. Phys. Org. Chem., 1976, 13, 1 CAS.
  6. K. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of diatomic molecules, Van Nostrand, New York, 1979 Search PubMed.
  7. R. Cambi, D. Cappeletti, V. Lorentz, E. Luzzatti and F. Pirani, J. Chem. Phys., 1991, 95, 1852 CrossRef CAS.
  8. V. Aquilanti, D. Cappeletti, V. Lorentz, E. Luzzatti and F. Pirani, J. Phys. Chem., 1993, 97, 2063 CrossRef CAS.
  9. (a) W. Jäger, Y. Xu and M. Gerry, J. Chem. Phys., 1993, 99, 913; (b) Y. Xu, W. Jäger, J. Djauhari and M. Gerry, ibid., 1995, 103, 2827 Search PubMed.
  10. P. LaRocque, R. Lipson, P. Herman and B. Stoicheff, J. Chem. Phys., 1986, 84, 6627 CrossRef CAS.
  11. Y. Zhao, I. Yourshaw, G. Reiser, C. Arnold and D. Neumark, J. Chem. Phys., 1994, 101, 6538 CrossRef.
  12. R. Pack, J. Valentini, C. Becker, R. Buss and Y. Lee, J. Chem. Phys., 1982, 77, 5475 CrossRef CAS.
  13. R. Lipson, P. LaRocque and B. Stoicheff, J. Chem. Phys., 1985, 82, 4470 CrossRef CAS; P. Dehmer, S. Pratt and J. Dehmer, J. Chem. Phys., 1986, 85, 13 CrossRef CAS; K. Tsukiyama and T. Kasuya, J. Mol. Spectrosc., 1992, 151, 312 CrossRef CAS.
  14. P. Huxley, D. Knowles, J. Murrell and J. Watts, J. Chem. Soc., Faraday Trans. 2, 1984, 80, 1349 RSC.
  15. F. London, Z. Phys., 1930, 63, 245 CAS.
  16. J. Slater and J. Kirkwood, Phys. Rev., 1931, 37, 682 CrossRef CAS.
  17. W. Hogervorst, Physica (Amsterdam), 1971, 51, 59 Search PubMed.
  18. C. Y. Ng, Y. T. Lee and J. A. Barker, J. Chem. Phys., 1974, 61, 1996 CrossRef CAS.
  19. J. A. Barker, in Rare gas solids, eds. M. L. Klein and J. A. Venables, Academic Press, London, 1976, p. 258 Search PubMed.
  20. S. S. Batsanov, Dokl. Chem. (Engl. Transl.), 1996, 349, 176 Search PubMed.
  21. S. S. Batsanov, Russ. Chem. Bull., 1994, 43, 1300 CrossRef.
  22. T. Miller and B. Bederson, Adv. At. Mol. Phys., 1988, 25, 37 Search PubMed.
  23. W. Müller and W. Meyer, J. Chem. Phys., 1986, 85, 953 CrossRef.
  24. C. Brechignac, Ph. Cahuzac, F. Carlier, M. de Frutos and J. Leygnier, Z. Phys. D, 1991, 19, 1 CAS.
  25. A. Kowalski, D. Funk and W. Breckenridge, Chem. Phys. Lett., 1986, 132, 263 CrossRef CAS.
  26. P. Milani, I. Moullet and W. de Heer, Phys. Rev. A, 1990, 42, 5150 CrossRef CAS.
  27. U. Hohm and K. Kerl, Mol. Phys., 1990, 69, 803 CAS.
  28. A. Braun and P. Holeman, Z. Phys. Chem., Abt. B, 1936, 34, 357 Search PubMed.
  29. D. Wettlaufer and I. Glass, Phys. Fluids, 1972, 15, 2065 CrossRef CAS.
  30. A. Bondi, J. Phys. Chem., 1964, 68, 441 CrossRef CAS.
  31. D. Mingos and A. Rohl, J. Chem. Soc., Dalton Trans., 1991, 3419 RSC; A. Ganty and G. Deacon, Inorg. Chim. Acta, 1980, 45, L225 CrossRef CAS; J. Halfpenny, Z. Kristallogr., 1988, 185, 509.
  32. T. V. Timofeeva and Yu. T. Struchkov, Russ. Chem. Rev. (Engl. Transl.), 1990, 59, 320 Search PubMed.
  33. R. Brühl and D. Zimmermann, Chem. Phys. Lett., 1995, 233, 455 CrossRef.
  34. M. Lapatovitch, R. Ahmed-Bitar, P. Moskovitz, I. Renborn, R. Gottscho and D. Pritchard, J. Chem. Phys., 1980, 73, 5419 CrossRef.
  35. J. Tellinghuisen, A. Ragone, M. S. Kim, D. Auerbach, R. Smalley, L. Wharton and D. Levy, J. Chem. Phys., 1979, 71, 1283 CrossRef CAS.
  36. I. Wallace and W. Breckenridge, J. Chem. Phys., 1993, 98, 2768 CrossRef CAS.
  37. R. Brühl, J. Kapetanakis and D. Zimmerman, J. Chem. Phys., 1991, 94, 5865 CrossRef.
  38. G. Luiti and F. Pirani, Chem. Phys. Lett., 1985, 122, 245 CrossRef CAS.
  39. P. Baumann, D. Zimmermann and R. Brühl, J. Mol. Spectrosc., 1992, 155, 277 CrossRef CAS.
  40. C. Jouvet, C. Lardeux-Dedonder, S. Martrenchard and D. Solgadi, J. Chem. Phys., 1991, 94, 1759 CrossRef CAS.
  41. J. McCaffrey, D. Funk and W. Breckenridge, J. Chem. Phys., 1993, 99, 9472 CrossRef CAS.
  42. M. Czajkowski, L. Krause and R. Bobkowski, Phys. Rev. A, 1994, 49, 775 CrossRef CAS.
  43. A. Kvaran, D. Funk, A. Kowalski and W. Breckenridge, J. Chem. Phys., 1989, 89, 6069 CrossRef CAS.
  44. R. Bobkowski, M. Czajkowski and L. Krause, Phys. Rev. A, 1990, 41, 243 CrossRef CAS.
  45. K. Fuke, T. Saito and K. Kaya, J. Chem. Phys., 1984, 81, 2591 CrossRef CAS; K. Yamanouchi, S. Isogai, M. Okunishi and S. Tsuchiya, J. Chem. Phys., 1988, 88, 205 CrossRef CAS.
  46. C. Bousquet, N. Bras and Y. Majdi, J. Phys. B, 1984, 17, 1831 CrossRef CAS.
  47. T. Crycuk and M. Findeisen, J. Phys. B, 1983, 16, 975; C. Liao and C. Y. Ng, J. Chem. Phys., 1986, 84, 1142 CrossRef CAS; M. Okunishi, H. Nakazawa, K. Yamanouchi and S. Tsuchiya, J. Chem. Phys., 1990, 93, 7526 CrossRef CAS.
  48. E. Hwang, Y.-L. Huang, P. J. Dagdigian and M. H. Alexander, J. Chem. Phys., 1993, 98, 8484 CrossRef CAS.
  49. C. Callender, S. Mitchell and P. Hacket, J. Chem. Phys., 1989, 90, 5252 CrossRef CAS.
  50. M. McQuaid, J. Gole and M. Heaven, J. Chem. Phys., 1990, 92, 2733 CrossRef CAS.
  51. Z. Fu, S. Massick, J. Kaup, O. d'Azy and W. Breckenridge, J. Chem. Phys., 1992, 97, 1683 CrossRef CAS.
  52. C. Callender, S. Mitchell and P. Hackett, J. Chem. Phys., 1989, 90, 2535 CrossRef CAS; P. Hackett, W. Balfour, A. James, W. Fawzy, B. Shetty and B. Simard, J. Chem. Phys., 1993, 99, 4300 CrossRef CAS.
  53. A. Stangassinger, J. Scheuchenpflug, T. Prinz and V. E. Bondybey, Chem. Phys., 1993, 178, 533 CrossRef CAS.
  54. C. Dedonder-Lardeux, C. Jouvet, M. Richard-Viard and D. Solgadi, J. Chem. Phys., 1990, 92, 2828 CrossRef CAS.
  55. D. Cappelletti, G. Liuti, E. Luzzatti and F. Pirani, J. Chem. Phys., 1994, 101, 1225 CrossRef CAS.
  56. D. Evard, J. Cline and K. Janda, J. Chem. Phys., 1988, 88, 5433 CrossRef CAS; L. Beneventi, P. Casavecchia, G. Volpi, C. Bioler and K. Janda, J. Chem. Phys., 1993, 98, 178 CrossRef CAS.
  57. Y. Xu, W. Jä, I. Ozier and M. Gerry, J. Chem. Phys., 1993, 98, 3726 CrossRef CAS; D. Jahn, W. Barney, J. Calabo, S. Clement, A. Rohrbacher, T. Slotterback, J. Williams and K. Janda, J. Chem. Phys., 1996, 104, 3501 CrossRef CAS.
  58. S. S. Batsanov, Refractometry and Chemical Structure, Consultants Bureau, New York, 1961 Search PubMed; ibid., D. Van Nostrand, Princeton, 1966 Search PubMed; K. Kerl, U. Holm and H. Varchmin, Ber. Bunsen-Ges. Phys. Chem., 1992, 96, 728 Search PubMed.
  59. S. S. Batsanov, Russ. J. Phys. Chem. (Engl. Transl.), in the press Search PubMed.
  60. P. Pyykkö, Chem. Rev., 1997, 97, 597 CrossRef.
  61. S. Bililign, J. Kaup and W. Breckenridge, J. Chem. Phys., 1995, 99, 7878 CrossRef CAS.
  62. G. Horton, Am. J. Phys., 1968, 36, 93 CAS.
  63. M. Misawa, J. Chem. Phys., 1989, 91, 2575 CrossRef CAS.
Click here to see how this site uses Cookies. View our privacy policy here.