Skip to main content
SpringerLink
Log in

Die Berechnung von Einelektronen-Integralen in der SCF-Xα-SW-Methode: II. Einelektronen-Eigenschaften

The calculation of one-electron integrals in the SCF-Xα-SW-Method: II. One-electron properties

  • Inorganic and Physical Chemistry
  • Published:
Monatshefte für Chemie / Chemical Monthly Aims and scope Submit manuscript

Abstract

Based on the scattered-wave formalism the one-electron integrals have been investigated. It could be demonstrated that the integrals of the spheric-symmetrical regions can be determined conveniently. Caused by the complicated geometrical shape the contribution of the interatomic region to this integral was difficult to determine. A surface integral expression has been obtained as the solution which exact calculation will be very complicated and time consuming. Therefore a ZDO-analogous approximations are considered. By this means a formalism was derived which can be further reduced (simplified) and analysed relatively easily if a concrete operator is known.

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

Literatur

  1. K. H. Johnson, J. Chem. Phys.45, 3085 (1966); Adv. Quantum Chem.7, 147 (1973); Ann. Rev. Phys. Chem.26, 39 (1975).

    Google Scholar 

  2. K. H. Johnson undF. C. Smith, jr., Phys. Rev.B5, 831 (1972).

    Google Scholar 

  3. N. Rösch, Lecture Notes for the NATO Advanced Study Institute, „Electrons in Finite and Infinite Structures”, Gent 1976 (P. Phariseau, Hrsg.) Plenum Press.

  4. S. Larsson undJ. W. D. Connolly, Chem. Phys. Lett.20, 323 (1975).

    Google Scholar 

  5. N. Rösch, W. G. Klemperer undK. H. Johnson, Chem. Phys. Lett.23, 149 (1973).

    Google Scholar 

  6. S. Larsson, E. K. Viinikka, M. L. De Siqueira undJ. W. D. Connolly, Int. J. Quantum Chem.58, 145 (1974).

    Google Scholar 

  7. N. Rösch, R. P. Messmer undK. H. Johnson, J. Amer. Chem. Soc.96, 3855 (1974).

    Google Scholar 

  8. R. P. Messmer, L. V. Interrante undK. H. Johnson, J. Amer. Chem. Soc.96, 3847 (1974).

    Google Scholar 

  9. N. Rösch undT. N. Rhodin, Phys. Rev. Lett.32, 1189 (1974).

    Google Scholar 

  10. K. H. Schwarz undP. Weinberger, Chem. Phys. Lett.27, 415 (1974).

    Google Scholar 

  11. N. Rösch undR. Hoffmann, Inorg. Chem.13, 2656 (1974).

    Google Scholar 

  12. M. L. De Siqueira undS. Larsson, Chem. Phys. Lett32, 359 (1975).

    Google Scholar 

  13. A. H. Tang Kai undJ. L. Calais, Theoret. Chim. Acta40, 231 (1975).

    Google Scholar 

  14. V. A. Gubanov, J. Weber undJ. W. D. Connolly, Chem. Phys.11, 319 (1975).

    Google Scholar 

  15. R. P. Messmer, C. W. Tucker, jr. undK. H. Johnson, Chem. Phys. Lett.36, 423 (1975).

    Google Scholar 

  16. D. H. Maylotte, R. L. St. Peters undR. P. Messmer, Chem. Phys. Lett.38, 181 (1976).

    Google Scholar 

  17. J. G. Norman, jr., Mol. Phys.31, 1191 (1976).

    Google Scholar 

  18. D. S. Boudreaux, Mol. Phys.32, 145 (1976).

    Google Scholar 

  19. J. B. Danese, Chem. Phys. Lett.45, 150 (1977).

    Google Scholar 

  20. F. E. Darling undJ. P. Dahl, Chem. Phys.20, 129 (1977).

    Google Scholar 

  21. J. Weber, Chem. Phys. Lett.45, 261 (1977).

    Google Scholar 

  22. J. Weber undM. Geoffroy, Theoret. Chim. Acta43, 299 (1977).

    Google Scholar 

  23. M. S. Banna, D. C. Frost, C. A. McDowell, L. Noodleman undB. Wallbank, Chem. Phys. Lett.49, 213 (1977).

    Google Scholar 

  24. R. Ahlberg undS. Larsson, Chem. Phys. Lett.49, 491 (1977).

    Google Scholar 

  25. J. Weber, M. Geoffroy, A. Goursot undE. Penigault, J. Amer. Chem. Soc.100, 3995 (1978).

    Google Scholar 

  26. J. Weber, N. Thalmann undE. Haselbach, Chem. Phys. Lett.57, 230 (1978).

    Google Scholar 

  27. D. R. Salahub, J. C. S. Chem. Comm.1978, 385.

  28. A. H. Tang Kai undS. Larsson, Int. J. Quantum Chem.13, 367 (1978).

    Google Scholar 

  29. J. E. Bloor, R. E. Sherrod undR. A. Paysen, Chem. Phys. Lett.54, 309 (1978).

    Google Scholar 

  30. R. Kjellander, Chem. Phys.20, 153 (1977).

    Google Scholar 

  31. W. Mientus, Dissertation A, Humboldt-Universität Berlin, 1978.

  32. W. Mientus, W. Haberditzl, H.-G. Bartel undH.-J. Spitzer, Mh. Chem.111, 597 (1980).

    Google Scholar 

  33. B. G. Cartling undD. M. Whitmore, Chem. Phys. Lett.35, 51 (1975).

    Google Scholar 

  34. S. Larsson, Theoret. Chim. Acta39, 173 (1975).

    Google Scholar 

  35. S. B. Woddruff undM. Wolfsberg, J. Chem. Phys65, 3687 (1976); Chem. Phys. Lett.56, 125 (1978).

    Google Scholar 

  36. D. A. Case undM. Karplus, Chem. Phys. Lett.39, 33 (1976).

    Google Scholar 

  37. L. Noodleman, J. Chem. Phys.64, 2343 (1976).

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Sektion Chemie, Humboldt-Universität, Berlin, Deutsche Demokratische Republik

    Winfried Mientus, Werner Haberditzl, Hans-Georg Bartel & Hans-Joachim Spitzer

Authors
  1. Winfried Mientus
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Werner Haberditzl
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Hans-Georg Bartel
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Hans-Joachim Spitzer
    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

Mientus, W., Haberditzl, W., Bartel, HG. et al. Die Berechnung von Einelektronen-Integralen in der SCF-Xα-SW-Methode: II. Einelektronen-Eigenschaften. Monatshefte für Chemie 112, 429–435 (1981). https://doi.org/10.1007/BF00901821

Download citation

  • Received:

  • Accepted:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00901821

Keywords

Search

Navigation