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Theoretical investigation of the electron structures of the chlorine fluorides

  • Inorganic Chemistry
  • Published:
Bulletin of the Academy of Sciences of the USSR, Division of chemical science Aims and scope

Conclusions

  1. 1.

    The discrete variation method (DVXβM) has been used to calculate the ionization potentials (IP) of the valence levels of the chlorine fluorides ClF, ClF2 −, ClF3, and ClF5.

  2. 2.

    For the ClF and ClF3 molecules the bands in the photoelectron spectra are correctly attributed; the discrepancy between the theoretical and experimental IP does not exceed 0.7 eV.

  3. 3.

    The sequence and values of the IP are theoretically predicted for ClF2 − and ClF5.

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Author information

Authors and Affiliations

  1. Division of the Institute of Chemical Physics, Academy of Sciences of the USSR, Chernogolovka

    G. L. Gutsev & A. E. Smolyar

  2. Institute of New Chemical Problems, Academy of Sciences of the USSR, Chernogolovka

    G. L. Gutsev & A. E. Smolyar

Authors
  1. G. L. Gutsev
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  2. A. E. Smolyar
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Additional information

Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 4, pp. 745–749, April, 1980.

The authors thank A. A. Levin and O. P. Charkin for helping with the work.

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Gutsev, G.L., Smolyar, A.E. Theoretical investigation of the electron structures of the chlorine fluorides. Russ Chem Bull 29, 501–504 (1980). https://doi.org/10.1007/BF00961590

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  • DOI: https://doi.org/10.1007/BF00961590

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