Skip to main content
SpringerLink
Log in

CNDO/2 (complete neglect of differential overlap)-method for third-row molecules

  • Commentationes
  • Published:
Theoretica chimica acta Aims and scope Submit manuscript

Abstract

An extension of the CNDO/2 method to compounds containing third-row elements (Germanium, Arsenic, Selenium and Bromine) is presented. Bond lengths, bond angles, dipole moments, and ionization potentials are considered.

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

Similar content being viewed by others

References

  1. Dobosch,P.A.: Quantum Chemistry Program Exchange, Chemistry Department, Indiana University, Program: QCPE 141

  2. Pople,J.A., Santry,D.P., Segal,G.A.: J. Chem. Phys. 43, S 129 (1965)

    Google Scholar 

  3. Pople,J.A., Segal,G.A.: J. Chem. Phys. 43, S 136 (1965)

    Google Scholar 

  4. Pople,J.A., Segal,G.A.: J. Chem. Phys. 44, S 3289 (1966)

    Google Scholar 

  5. Pople,J.A., Beveridge,D.L.: Approximate molecular orbital theory. New York: McGraw-Hill 1970

    Google Scholar 

  6. Santry,D.P., Segal,G.A.: J. Chem. Phys. 47, 158 (1967)

    Google Scholar 

  7. Santry,D.P.: J. Am. Chem. Soc. 90, 3309 (1968)

    Google Scholar 

  8. Sabin,J.R., Santry,D.P., Weiss,K.: J. Am. Chem. Soc. 94, 6651 (1972)

    Google Scholar 

  9. Sichel,J.M., Whitehead,M.A.: Theoret. chim. Acta (Berl.) 7, 32 (1967)

    Google Scholar 

  10. Sichel,J.M., Whitehead,M.A.: Theoret. chim. Acta (Berl.) 11, 220 (1968)

    Google Scholar 

  11. Sichel,J.M., Whitehead,M.A.: Theoret. chim. Acta (Berl.) 11, 239 (1968)

    Google Scholar 

  12. Sichel,J.M., Whitehead,M.A.: Theoret. chim. Acta (Berl.) 11, 254 (1968)

    Google Scholar 

  13. Sichel,J.M., Whitehead,M.A.: Theoret. chim. Acta (Berl.) 11, 263 (1968)

    Google Scholar 

  14. Galasso,V., Trinajstic,N.: Tetrahedron 28, 4419 (1972)

    Google Scholar 

  15. Slater,J.C.: Phys. Rev. 36, 57 (1930)

    Google Scholar 

  16. Original STOs have n* instead of n in the power of r (cf. 15). Since n *=3.7 for third-row atoms the overlap integrals S µv and repulsion integrals γ AB(cf. Section 2.2 in the text) cannot be evaluated analytically. Therefore we use in accordance with [5] n (=4) instead of n*

  17. Cf. Eq. (B.20) in Ref. [5]: Approximate molecular orbital theory. New York: McGraw-Hill 1970

    Google Scholar 

  18. Mulliken,R.S.: J. Chem. Phys. 2, 782 (1934)

    Google Scholar 

  19. Hinze,J., Jaffé,H.H.: J. Phys. Chem. 67, 1501 (1963)

    Google Scholar 

  20. Lindemann,L.P., Wilson,M.K.: J. Chem. Phys. 22, 1723 (1954)

    Google Scholar 

  21. Blevins,G.S., Jache,A.W., Gordy,W.: Phys. Rev. 97, 684 (1955)

    Google Scholar 

  22. Jache,A.W., Moser,P.W., Gordy,W.: J. Chem. Phys. 25, 209 (1956)

    Google Scholar 

  23. Naude,S.M., Verleger,H.: Proc. Phys. Soc. 63A, 470 (1950)

    Google Scholar 

  24. Smith,D.F., Tidwell,M., Wiliams,D.V.P.: Phys. Rev. 77, 420 (1950)

    Google Scholar 

  25. Smith,D.F., Tidwell,M., Williams,D.V.P.: Phys. Rev. 79, 1007 (1950)

    Google Scholar 

  26. Hase,H.L., Schweig,A., Hahn,H., Radloff,J.: Tetrahedron 29, 469 (1973)

    Google Scholar 

  27. Hase,H.L., Schweig,A.: Tetrahedron 29, 1759 (1973)

    Google Scholar 

  28. Mays,J.M., Dailey,B.P.: J. Chem. Phys. 20, 1695 (1952)

    Google Scholar 

  29. Loomis,C.C., Strandberg,M.W.P.: Phys. Rev. 81, 798 (1951)

    Google Scholar 

  30. Buckingham,A.D., Raab,R.E.: J. Chem. Soc. 1961, 5511

  31. Grassi,U.: Nuovo cimento 14, 461 (1937)

    Google Scholar 

  32. Lide,D.R.: Spectrochim. Acta 15, 473 (1959)

    Google Scholar 

  33. Veselago,V.G.: Optics and Spectroscopy 6, 286 (1959)

    Google Scholar 

  34. Chierici,L., Lumbroso,H., Passerini,R.: Compt. rend. 237, 611 (1953)

    Google Scholar 

  35. Compton,K.T., Zahn,C.T.: Phys. Rev. 23, 781 (1924)

    Google Scholar 

  36. Shulman,R.G., Dailey,B.P., Townes,C.H.: Phys. Rev. 78, 145 (1950)

    Google Scholar 

  37. Townes,C.H., Schawlow,A.L.: Microwave Spectroscopy. New York: McGraw-Hill 1955

    Google Scholar 

  38. Eagle,D.F., Weatherly,T.L., Williams,Q.: J. Chem. Phys. 30, 603 (1959)

    Google Scholar 

  39. Hugill,J.A.C., Coop,I.E., Sutton,L.E.: Trans. Faraday Soc. 34, 1518 (1938)

    Google Scholar 

  40. Groves,L.G., Sugden,S.: J. Chem. Soc. 1937, 158

  41. The sign of the dipole moments is defined as follows: The molecules are assumed to lie (cf. [42]) with their symmetry axis parallel to one Cartesian axis with the first atom in the formulae shown pointing in the positive direction of this axis

  42. In these molecules the Br-N and Br-C bonds are assumed to lie parallel to one Cartesian axis with the Br atom pointing in the positive direction. Because of the lack of symmetry the three contributions μ Q μ sp and μ pd have different directions in these cases

  43. Neuert,H., Clasen,H.: Z. Naturforsch. 7A, 410 (1952)

    Google Scholar 

  44. Cradock,S., Ebsworth,E.A.V.: Chem. Commun. (1971) 57

  45. Basset,P.J., Lloyd,D.R.: J. Chem. Soc. A, 1971, 641

  46. Cullen,W.R., Frost,D.C.: Canad. J. Chem. 40, 390 (1962)

    Google Scholar 

  47. Price,W.C., Teegan,J.P., Walsh,A.D.: Proc. Roy. Soc. (London) A201, 600 (1950)

    Google Scholar 

  48. Magini,A., Trombetti,A., Zauli,C.: J. Chem. Soc. B 1967, 153

  49. Watanabe,K.: J. Chem. Phys. 26, 542 (1957)

    Google Scholar 

  50. Irsa,A.P., Friedman,L.: J. Inorg. Nucl. Chem. 6, 77 (1958)

    Google Scholar 

  51. Bralsford,R., Harris,P.V., Price,W.C.: Proc. Roy. Soc. A258, 459 (1960)

    Google Scholar 

  52. Herron,J.T., Dibeler,V.H.: J. Am. Chem. Soc. 82, 1555 (1960)

    Google Scholar 

  53. Momigny,J.: Bull. Soc. Chim. Belges, 70, 241 (1961)

    Google Scholar 

  54. Koopmans,T.: Physica 1, 104 (1934)

    Google Scholar 

  55. Davis,D.W.: Chem. Phys. Letters 2, 173 (1968)

    Google Scholar 

  56. Hase,H.L., Schweig,A., Hahn,H., Radloff,J.: Tetrahedron 29, 475 (1973)

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Fachbereich Physikalische Chemie der Universität, D-3550, Marburg Lahn, Germany

    H. L. Hase & A. Schweig

Authors
  1. H. L. Hase
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. A. Schweig
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Hase, H.L., Schweig, A. CNDO/2 (complete neglect of differential overlap)-method for third-row molecules. Theoret. Chim. Acta 31, 215–220 (1973). https://doi.org/10.1007/BF00526511

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00526511

Key words

Search

Navigation