Advertisement

Theoretica chimica acta

, Volume 61, Issue 4, pp 369–377 | Cite as

Electronic structure and one-electron properties of the MoO2Cl2 molecule. Electronic spectra of the MoO2Cl2, MoO2Br2 and WO2Br2 molecules

  • I. A. Topol
  • A. S. Chesnyi
  • V. M. Kovba
  • N. F. Stepanov
Original Investigations

Abstract

The SCF-Xα-SW method in an overlapping atomic spheres approximation has been used to calculate the electronic structure, ionization potentials, energies and oscillator strengths of the allowed optical transitions and also some of the one-electron properties of the MoO2Cl2 molecule. The electronic absorption spectra of vapours over molybdenum and tungsten dioxodibromides have been measured. Interpretation of the experimental electronic absorption spectra of the MoO2Cl2, MoO2Br2 and WO2Br2 molecules is discussed.

Key words

Molybdenum and tungsten dioxodihalides Electronic structure and absorption spectra SCF-Xα-SW calculations 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    Topol, I. A., Stepanov, N. F., Kovba, V. M.: Theor. Chim. Acta (Berl.) 56, 297 (1980)Google Scholar
  2. 2.
    Topol, I. A., Chesnyi, A. S., Kovba, V. M., Stepanov, N. F.: Chem. Phys. 53, 63 (1980)Google Scholar
  3. 3.
    Herman, F., Williams, A. R., Johnson, K. H.: J. Chem. Phys. 61, 3508 (1974)Google Scholar
  4. 4.
    Norman, J. G.: J. Chem. Phys. 61, 4630 (1974), Mol. Phys. 31, 1191 (1976)Google Scholar
  5. 5.
    Zharskii, I. M., Zasorin, E. Z., Spiridonov, V. P., Novikov, G. I., Kupreev, V. N.: Koord. Khim. 1, 574 (1975)Google Scholar
  6. 6.
    Case, D. A., Karplus, M.: Chem. Phys. Letters 39, 33 (1976)Google Scholar
  7. 7.
    Chesnyi, A. S., Topol, I. A., Bazhenav, S. L.: Teor. Eksp. Khim. 16, 154 (1980)Google Scholar
  8. 8.
    Chesnyi, A. S., Topol, I. A., Rambidi, N. G.: Chem. Phys. 49, 107 (1980)Google Scholar
  9. 9.
    Noodleman, L.: J. Chem. Phys. 64, 2343 (1976)Google Scholar
  10. 10.
    Jasinski, J. P., Holt, S. L., Wood, J. H., Asprey, L. B.: J. Chem. Phys. 63, 757 (1975)Google Scholar
  11. 11.
    Singleton, O. L., Stafford, F. E.: Inorg. Chem. 11, 1208 (1972)Google Scholar
  12. 12.
    Chernikov, S. S., Tarakanov, B. M.: Zh. Neorg. Khim. 18, 44 (1973)Google Scholar
  13. 13.
    Barraclough, C. S., Stals, J.: Aust. J. Chem. 19, 741 (1966)Google Scholar
  14. 14.
    Saeki, Y., Matsuzaki, R., Matsushima, T.: Denki Kagaku 34, 504 (1966)Google Scholar
  15. 15.
    Oppermann, H.: Z. Anorg. Allg. Chemie 379, 262 (1970)Google Scholar
  16. 16.
    Kovba, V. M., Mal'tsev, A. A.: Zh. Neorg. Khim. 20, 22 (1975)Google Scholar
  17. 17.
    Gupta, S. K.: J. Phys. Chem. 75, 112 (1971)Google Scholar
  18. 18.
    Dettingmeijer, J. H., Meinder, B.: Z. Anorg. Allg. Chemie 400, 10 (1973).Google Scholar
  19. 19.
    Kaposi, O., Popovic, A., Marsel, J.: J. Inorg. Nucl. Chem. 39, 1809 (1977)Google Scholar
  20. 20.
    Kokovin, G. A.: Zh. Neorg. Khim. 12, 15 (1967)Google Scholar
  21. 21.
    Oppermann, H., Stover, G.: Z. Anorg. Allg. Chemie 383, 14 (1971)Google Scholar
  22. 22.
    Clementi, E., Roetti, C.: At. Data, Nucl. Data Tables 14, 177 (1974)Google Scholar

Copyright information

© Springer-Verlag 1982

Authors and Affiliations

  • I. A. Topol
    • 1
  • A. S. Chesnyi
    • 1
  • V. M. Kovba
    • 2
  • N. F. Stepanov
    • 2
  1. 1.USSR Research Institute of Metrological ServiceMoscowUSSR
  2. 2.Department of Chemistry Moscow State UniversityMoscowUSSR

Personalised recommendations