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DVM-Xα calculations of the ionization potentials of CF, CF2, CF3, C2F, and C2F2 radicals

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Bulletin of the Academy of Sciences of the USSR, Division of chemical science Aims and scope

Conclusions

  1. 1.

    Systematic calculations of the electronic structure of the fluorocarbon compounds CF, CF2, CF3, C2F, and C2F2 within the framework of the same nonempirical Xα method of discrete variation permitted elucidating the correlation between the electronic characteristics of these molecules and the features of their electronic structure.

  2. 2.

    Good agreement between the calculated and experimental ionization potentials was obtained in cases where a correct comparison was possible.

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Authors and Affiliations

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

    G. L. Gutsev & T. S. Zyubina

  2. Branch of the Institute of Chemical Physics, Academy of Sciences of the USSR, Chernogolovka

    G. L. Gutsev & T. S. Zyubina

Authors
  1. G. L. Gutsev
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  2. T. S. Zyubina
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Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 6, pp. 1330–1334, June, 1984.

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Gutsev, G.L., Zyubina, T.S. DVM-Xα calculations of the ionization potentials of CF, CF2, CF3, C2F, and C2F2 radicals. Russ Chem Bull 33, 1222–1226 (1984). https://doi.org/10.1007/BF00948991

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  • DOI: https://doi.org/10.1007/BF00948991

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