Russian Physics Journal

, Volume 43, Issue 7, pp 590–600 | Cite as

Three-center integrals of one-electron operator of a spin-orbit interaction

  • V. Ya. Artyukhov
  • V. A. Pomogaev
Optics and Spectroscopy
Received:

Abstract

A computational algorithm for three-center integrals in matrix elements of a spin-orbit interaction operator is developed. The explicit form of the integrals is derived. Empirical and calculated atomic constants of the spin-orbit interaction are compared. The effect of interatomic spacing in the atom chain on the magnitude of integrals is considered. Distinctions between one-center and multicenter approximations as well as the range of application are analyzed using planar and nonplanar compounds as examples.

Keywords

Matrix Element Pentacene Tetracene Planar Molecule Standard Geometry 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
This is a preview of subscription content, log in to check access.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    V. G. Plotnikov, B. A. Dolgikh, and V. M. Komarov, Opt. Spectr.,43, No. 6, 1972 (1977).Google Scholar
  2. 2.
    M. A. El-Sayed, J. Chem. Phys.,38, No. 18, 2834 (1963).CrossRefGoogle Scholar
  3. 3.
    H. Hameka and L. Oosterhoff, Mol. Phys.,1, 358 (1958).CrossRefGoogle Scholar
  4. 4.
    C. McGlynn, T. Azumi and M. Kinoshita, Molecular Spectroscopy of the Triplet State, New Jersey (1969).Google Scholar
  5. 5.
    G. V. Mayer. Photophysical Processes and Lasing Capability of Aromatic Molecules, Izd. Tomsk Gos. Univ., Tomsk (1992).Google Scholar
  6. 6.
    V. Ya. Artyukhov and A. I. Galeeva, Russ. Phys. J., No. 11, 96 (1986).Google Scholar
  7. 7.
    G. V. Mayer and V. Ya. Artykhov, Russ. Phys. J., paper No. 5830-B86 deposited at VINITI, Moscow, 1986.Google Scholar
  8. 8.
    D. McClure, J. Chem. Phys.,20, 682 (1952).CrossRefGoogle Scholar
  9. 9.
    J. Slater, Electron Structure of Molecules [Russian Translation], Mir, Moscow (1965).Google Scholar
  10. 10.
    A. C. Wahl, P. E. Cade and C. C. Roothaan, J. Chem. Phys.,41, 2578 (1964).CrossRefGoogle Scholar
  11. 11.
    H. Taketa, S. Huzinaga, K. O-ohata, J. Soc. Japan,21, 2313 (1966).CrossRefGoogle Scholar
  12. 12.
    R. F. Stewart, J. Chem. Phys.,52, 431 (1970).CrossRefGoogle Scholar
  13. 13.
    S. Huzinaga, J. Chem. Phys.,42, 1293 (1965).CrossRefGoogle Scholar

Copyright information

© Kluwer Academic/Plenum Publishers 2000

Authors and Affiliations

  • V. Ya. Artyukhov
  • V. A. Pomogaev

There are no affiliations available

Personalised recommendations