Skip to main content
SpringerLink
Log in

Localized orbitals for the oxygen and nitric oxide molecules

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

Abstract

Localized orbitals are derived for the ground states of the oxygen and nitric oxide molecules by applying localization methods separately to the orbitals containing electrons of alpha- and betaspin. Both the intrinsic energy localization and the uniform localization methods are used. The resulting localized orbitals are in good agreement with the formulae suggested by Linnett.

Zusammenfassung

Für die Grundzustände der Moleküle O2 und NO werden lokalisierte Orbitale abgeleitet, indem die Lokalisierungsmethoden getrennt für die Orbitale mitα- undβ-Spin angewendet werden. Dabei werden sowohl die eigentlichen Energielokalisierungsmethoden als auch die gleichförmigen Lokalisierungsmethoden benutzt. Die erhaltenen lokalisierten Orbitale stimmen gut mit den von Linnett vorgeschlagenen Formeln überein.

Résumé

Obtention d'orbitales localisées pour l'état fondamental des molécules d'oxygène et d'oxyde nitreux par localisation indépendante des orbitales de spinα et des orbitales de spinβ. Emploi simultané de la localisation selon l'énergie intrinsèque et de la localisation uniforme. Les orbitales localisées résultantes sont en bon accord avec les formules suggérées par Linnett.

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. Edmiston, C., Ruedenberg, K.: Rev. mod. Physics35, 457 (1963); - J. chem. Physics43, S 97 (1965);- Quantum theory of atoms, molecules and the solid state, p. 263. Ed. Löwdin, P. O. New York: Academic Press Inc. 1966.

    Google Scholar 

  2. Murrell, J. N., Stamper, J. G., Trinajstić, N.: J. chem. Soc. (London)A 1966, 1624.

  3. Peters, D.: J. chem. Soc. (London)1963, 2003.

  4. Magnasco, V., Perico, A.: J. chem. Physics47, 971 (1967);48, 800 (1968).

    Google Scholar 

  5. Linnett, J. W.: J. Amer. chem. Soc.83, 2643 (1961); - Electronic structure of molecules. London: Methuen 1964.

    Google Scholar 

  6. Ruedenberg, K.: Modern quantum chemistry. Part 1, p. 85, ed. Sinanoglu, O. NewYork: Academic Press Inc. 1965.

    Google Scholar 

  7. Lennard-Jones, J., Pople, J. A.: Proc. Roy. Soc. (London)A202, 166 (1950).

    Google Scholar 

  8. Sahni, R. C., Lorenzo, E. J.: J. chem. Physics42, 3612 (1965).

    Google Scholar 

  9. Hopgood, F. R. A.: MIDIAT on Atlas, a version of the diatomic integral program QCPE 29 (Quantum Chemistry Program Exchange, Indiana University, Bloomington, Indiana) of F. J. Corbato and A. C. Switendick: Methods in computational physics, Vol. II, p. 155, ed. B. Alder, S. Fernbach and M. Rotenberg. New York: Academic Press 1963.

    Google Scholar 

  10. Segal, G. A.: QCPE91 (Quantum Chemistry Program Exchange, Indiana University, Bloomington, Indiana).

  11. Brion, H., Moser, C., Yamazaki, M.: J. chem. Physics30, 673 (1959).

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. School of Molecular Sciences, University of Warwick, CV4 7AL, Coventry, England

    D. M. Hirst & Mary E. Linington

Authors
  1. D. M. Hirst
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Mary E. Linington
    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

Hirst, D.M., Linington, M.E. Localized orbitals for the oxygen and nitric oxide molecules. Theoret. Chim. Acta 16, 55–62 (1970). https://doi.org/10.1007/BF01045967

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF01045967

Keywords

Search

Navigation