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Theoretica chimica acta

, Volume 60, Issue 6, pp 495–511 | Cite as

On numerical solution of the integral Hartree-Fock equations for molecules by the method of MO LCAO in the momentum space

  • Boris K. Novosadov
  • Anatolii I. Pogonin
Original Investigations

Abstract

To develop a numerical solution of mentioned equations the method of factorized projection of integral operator kernel is applied. All matrix elements of the method are calculated analytically, being expressed in terms of two types of standard integrals: the overlap integrals and one-electron Coulomb integrals. To calculate the integrals we used the O(4)-symmetry of hydrogen-like atomic orbitals as well as operational technique of differentiation with respect to scalar and vector parameters.

Key words

Hartree-Fock equations MO LCAO Momentum space Integral equations 

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References

  1. 1.
    Novosadov, B. K.: J. Mol. Struct. 54, 269 (1979)Google Scholar
  2. 2.
    Lassettre, E. N.: J. Chem. Phys. 58, 1991 (1973)Google Scholar
  3. 3.
    Fock, V. A.: Izv. Akad. Nauk SSSR, Ser. Fiz. N 2, 169 (1935)Google Scholar
  4. 4.
    Novosadov, B. K.: Opt. Spectroskopija 41 (5), 832 (1976)Google Scholar
  5. 5.
    Monkhorst, H. J., Jeziorski, B.: J. Chem. Phys. 71 (12) 5268 (1979)Google Scholar
  6. 6.
    Shibuya, T., Wulfman, C. E.: Proc. Roy. Soc. (London) Ser. A 286, 376 (1965)Google Scholar
  7. 7.
    Biedenharn, L. C.: J. Math. Phys. 2, 433 (1961)Google Scholar
  8. 8.
    Bateman, H., Erdélyi, A.: Higher transcendental functions, Vol. 1, 2: New York, Toronto, London, McGraw-Hill Book Company, INC. 1953Google Scholar
  9. 9.
    Novosadov, B. K.: Int. J. Quant. Chem. (in press)Google Scholar

Copyright information

© Springer-Verlag 1982

Authors and Affiliations

  • Boris K. Novosadov
    • 1
  • Anatolii I. Pogonin
    • 1
  1. 1.V.I. Vernadskii Institute of Geochemistry and Analytical ChemistryUSSR Academy of SciencesMoscowUSSR

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