Skip to main content
SpringerLink
Log in

SETTING THE PROBLEM OF ORBITAL DESCRIPTION OF MOLECULAR STATES

  • Published:
Journal of Structural Chemistry Aims and scope Submit manuscript

Abstract

A method for the calculation of many-electron wave functions of atoms and molecules is reported. The method is based on the orbital representation of the wave function and on the theory of perturbation with respect to the sum of attraction and repulsion potentials of electrons where the portion of the potential of attraction to the nuclei corresponds to the integral compensation of the attraction energy by the repulsion energy of the system of electrons. As examples, a number of atoms and the hydrogen molecule are calculated. The analytical view of the geminal representation of many-electron wave functions in the singular points of the electronic potential is discussed.

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. L. A. Gribov. High Energy Chem., 2014, 48(4), 259.

    Article  CAS  Google Scholar 

  2. L. A. Gribov. J. Struct. Chem., 2018, 59(2), 272.

    Article  CAS  Google Scholar 

  3. L. A. Gribov. J. Struct. Chem., 2019, 60(3), 356.

    Article  CAS  Google Scholar 

  4. L. A. Gribov. J. Appl. Spectrosc., 2019, 86(4), 708.

    Article  CAS  Google Scholar 

  5. L. D. Landau and E. M. Lifshits. Kvant. Mekh. Nerelyativ. Teor.(Quantum mech. Nonrelativistic Theory): Teor. Fiz. (Theor. Phys.), Vol. 3 [in Russian]. Nauka: Moscow, 1974, par. 70.

  6. W. Kohn and L. J. Sham. Phys. Rev. A, 1965, 140, 1133.

    Article  Google Scholar 

  7. M. Born and J. R. Oppenheimer. Ann. Phys., 1927, 84, 457.

    Article  Google Scholar 

  8. V. A. Fock. Z. Phys., 1930, 61, 126.

    Article  Google Scholar 

  9. J. C. Slater. Electron. Struct. Mol. McGraw-Hill: New York, 1963, Formula 4.7.

  10. H. A. Bethe. Intermediate Quantum Mech. W.A. Benjamin: New York, 1964.

  11. G. Adomian. Stochastic Syst. Academic Press: New York, 1983.

  12. B. K. Novosadov. Metody Mat. Fiz. Mol. Sist. (Methods Math. Phys. Mol. Syst.) [in Russian]. LIBROCOM: Moscow, 2017.

  13. B. K. Novosadov. J. Struct. Chem., 2020, 61(4), 533.

    Article  CAS  Google Scholar 

  14. D. A. Bokhan. Metod Yavnokor. Svyaz. Klaster. CCSD(F12) Algoritm. Osnov. (Approach Explicitly Corr. Coupled Claster CCSD(F12) Algorithms Base) [in Russian]. Doctoral (Chem.) Dissertation. M. V. Lomonosov University. Chem. Dept.: Moscow, 2019.

  15. V. A. Fock. Izv. Akad. Nauk SSSR, Ser. Fiz., 1954, 18, 161.

Download references

Author information

Authors and Affiliations

  1. Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, Moscow, Russia

    B. K. Novosadov & L. A. Gribov

Authors
  1. B. K. Novosadov
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. L. A. Gribov
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding authors

Correspondence to B. K. Novosadov or L. A. Gribov.

Ethics declarations

The authors declare that they have no conflict of interests.

Additional information

Russian Text © The Author(s), 2021, published in Zhurnal Strukturnoi Khimii, 2021, Vol. 62, No. 4, pp. 555-564.https://doi.org/10.26902/JSC_id71034

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Novosadov, B.K., Gribov, L.A. SETTING THE PROBLEM OF ORBITAL DESCRIPTION OF MOLECULAR STATES. J Struct Chem 62, 517–526 (2021). https://doi.org/10.1134/S0022476621040028

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1134/S0022476621040028

Keywords

Search

Navigation