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


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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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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