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Theoretica chimica acta

, Volume 64, Issue 4, pp 217–228 | Cite as

Electronic structure, spectra, and thermodynamical functions of molybdenum pentachloride

  • I. A. Topol
  • V. M. Kovba
  • E. L. Osina
Original Investigations

Abstract

The SCF-Xα-SW method in non-relativistic and quasi-relativistic versions has been used to calculate the electronic structure, ionization potentials, energies and oscillator strengths of the optical transitions in MoCl5. The electronic absorption spectrum of the gaseous MoCl5 has been measured. The interpretation of the photoelectron and optical spectra of MoCl5 is given. Spinpolarization effects and relativistic corrections are discussed. The thermodynamical functions of MoCl5 (gas) are calculated.

Key words

Molybdenum pentachloride Electronic structure SCF Xα-SW calculations Electronic and vibrational spectra Thermodynamical functions 

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References

  1. 1.
    Topol, I. A., Stepanov, N. F., Kovba, V. M.: Theoret. 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.
    Topol, I. A., Chesnyi, A. S., Kovba, V. M., Stepanov, N. F.: Theoret. Chim. Acta (Berl.) 61, 369 (1982)Google Scholar
  4. 4.
    Wood, J. H., Boring, A. M.: Phys. Rev. B18, 2701 (1978)Google Scholar
  5. 5.
    Boring, M., Wood, J. H.: J. Chem. Phys. 71, 32 (1979)Google Scholar
  6. 6.
    Ishchenko, A. A., Ivashkevich, L. S., Spiridonov, V. P., Demidov, A. V., Ivanov, A. A.: The chemistry and technology of molybdenum and tungsten. Theses of IV All-Union Meeting, Tashkent, 50 1980 (in Russian)Google Scholar
  7. 7.
    Evens, R. V. G., Lister, W. M.: Trans. Faraday Soc. 34, 1358 (1938)Google Scholar
  8. 8.
    Spiridonov, V. P., Romanov, G. V.: Vestnik Moscow Univ. Ser. Khim. 98 (1967)Google Scholar
  9. 9.
    Siegban, K., Nordling, C., Fahlman, A., Nordberg, R., Hamrin, K., Hedman, J., Johansson, G., Bergmark, T., Karlsson, S.-E., Lindgren, I., Lindberg, B.: Nova Acta Regiae Societatis Scientiarum Upsaliensis, Ser. IV, v. 20, ESCA Atomic, Molecular and Solid State Structure Studied by means of Electron Spectroscopy, Uppsala 1967Google Scholar
  10. 10.
    Egdell, R. G., Orchard, A. F.: J. Electron. Spectr. Relative Phenom. 14, 277 (1978)Google Scholar
  11. 11.
    Bader, R. F. W., Westland, A. D.: Can. J. Chem. 39, 2306 (1961)Google Scholar
  12. 12.
    Iorns, T. V., Stafford, F. E.: J. Am. Chem. Soc. 88, 4819 (1966)Google Scholar
  13. 13.
    Barraclough, C. G., Kew, D. J.: Aust. J. Chem. 23, 2387 (1970)Google Scholar
  14. 14.
    Shchukarev, S. A., Suvorov, A. V.: Vestnik Leningrad Univ., Ser. Fiz. i Khim. 16, 87 (1961)Google Scholar
  15. 15.
    Shchukarev, S. A., Vasilkova, I. V., Sharupin, B. N.: Zh. Obshch. Khim. 26, 2093 (1956)Google Scholar
  16. 16.
    Saeki, Y., Matsuzaki, R.: Denki Kagaku 33, 155 (1965)Google Scholar
  17. 17.
    Slater, J. C.: Quantum theory of molecules and solids, vol. 4. The self-consistent field for molecules and solids. New York: McGraw Hill Inc. 1974Google Scholar
  18. 18.
    JANAF Thermochemical Tables, Wash. 1971Google Scholar
  19. 19.
    Yushin, A. S., Osipova, L. I., Slegina, V. I.: Zh. Fiz. Khim. 47, 1828 (1973)Google Scholar
  20. 20.
    Beatie, I. R., Ozin, G. A.: J. Chem. Soc. A, 1691 (1969)Google Scholar
  21. 21.
    Kovba, V. M., Mal'tsev, A. A.: in Spectry i Stroenye Molekul Izd. Mosk. Gos. Univ. Moscow, USSR, 3 (1980)Google Scholar
  22. 22.
    Iijima, K., Shibata, S.: Chem. Letters (Jap.) 1033 (1972)Google Scholar
  23. 23.
    Termodynam. svoistva individualnykh veshchestv, 3rd Izd., v. 1, b. 1, 65 (1978) (in Russian)Google Scholar

Copyright information

© Springer-Verlag 1984

Authors and Affiliations

  • I. A. Topol
    • 1
  • V. M. Kovba
    • 2
  • E. L. Osina
    • 3
  1. 1.USSR Research Institute of Metrological ServiceMoscowUSSR
  2. 2.Department of Chemistry Moscow State UniversityMoscowUSSR
  3. 3.Institute of High TemperatureAcademy of Science of USSRMoscowUSSR

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