Skip to main content
Log in

Translations of fields represented by spherical-harmonic expansions for molecular calculations

I. General concepts and methods

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

Abstract

In quantum chemistry one needs expansions of Orbitals and operators, defined with respect to one origin, about another origin. Because there is no straightforward method of obtaining such expansions, it is helpful to interpret them as translations of fields. The connection between translations and rotations of fields with the transformations of functions is considered. Of special physical interest are expansions in spherical harmonics, which have the form of an addition theorem. General properties of such expansions and possible methods to derive them are discussed.

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

Access this article

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

Instant access to the full article PDF.

Similar content being viewed by others

References

  1. Wigner,E.P.: Group theory and its application to the quantum mechanics of atomic spectra. New York: Academic Press 1968

    Google Scholar 

  2. Weyl,H.: Gruppentheorie und Quantenmechanik. Darmstadt: Wissenschaftliche Buchgemeinschaft 1967

    Google Scholar 

  3. Van der Waerden,B.L.: Die gruppentheoretische Methode in der Quantenmechanik. Berlin: Springer 1932

    Google Scholar 

  4. Feenberg,E., Pake,G.E.: Notes on the quantum theory of angular momentum. Cambridge: Addison-Wesley 1953

    Google Scholar 

  5. Edmonds, A.R.: Angular momentum in quantum mechanics. Princeton University Press 1968

  6. Rose,M.E.: Elementary theory of angular momentum. New York: Wiley 1967

    Google Scholar 

  7. Brink,D.M., Satchler.,G.R.: Angular momentum. Oxford: Clarendon Press 1968

    Google Scholar 

  8. Biedenharn,L.C., Van Dam,H.: Quantum theory of angular momentum. New York: Academic Press 1965

    Google Scholar 

  9. Fano,U., Racah,G.: Irreducible tensorial sets. New York: Academic Press 1969

    Google Scholar 

  10. Hobson,E.W.: The theory of spherical and ellipsoidal harmonics. New York: Cambridge University Press 1965

    Google Scholar 

  11. Steinborn,O.: Chem. Phys. Letters3, 671 (1969)

    Google Scholar 

  12. Steinborn,E.O., Ruedenberg,K.: Advan. Quantum Chem.7, 1 (1973)

    Google Scholar 

  13. Steinborn,E.O., Filter,E.: To be published

  14. Filter, E, Steinborn, E.O.: To be published

  15. Condon, E.U., Shortley, G.H.: Theory of atomic spectra, p. 52. Cambridge: University Press 1953

    Google Scholar 

  16. Lense,J.: Kugelfunktionen, S. 85. Leipzig: Akademische Verlagsgesellschaft 1950

    Google Scholar 

  17. Blatt,J.M., Weisskopf,V.F.: Theoretische Kernphysik, S. 669. Leipzig: Teubner 1959

    Google Scholar 

  18. Ruedenberg,K.: Theoret. Chim. Acta (Berl.)7, 359 (1967)

    Google Scholar 

  19. Silverstone,H.-J.: J. Math. Phys.47, 537 (1967)

    Google Scholar 

  20. Zemanian,A.H.: Distribution theory and transform analysis. New York: McGraw-Hill 1965

    Google Scholar 

  21. Lighthill,M.J.: Theorie der Fourier-Analysis. Mannheim: Bibliographisches Institut 1966

    Google Scholar 

  22. Duff,G.F.D., Naylor,D.: Differential equations of applied mathematics. New York: Wiley 1966

    Google Scholar 

  23. Kay,K.G., Todd,H.D., Silverstone,H.J.: J. Chem. Phys.51, 2359 (1969)

    Google Scholar 

  24. Silverstone,H.J., Todd,H.D.: Intern. J. Quantum Chem.4, 371 (1971)

    Google Scholar 

  25. Sack,R.A.: J. Math. Phys.5, 252 (1964)

    Google Scholar 

  26. Sack,R.A.: J. Math. Phys.5, 260 (1964)

    Google Scholar 

  27. Watson,G.N.: Theory of Bessel functions, p. 127. Cambridge: University Press 1966

    Google Scholar 

  28. Rafiqullah,A.K.: J. Math. Phys.12, 549 (1971)

    Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Rights and permissions

Reprints and permissions

About this article

Cite this article

Steinborn, E.O., Filter, E. Translations of fields represented by spherical-harmonic expansions for molecular calculations. Theoret. Chim. Acta 38, 247–260 (1975). https://doi.org/10.1007/BF00963465

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00963465

Key words

Navigation