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Electronic structure and optical absorption spectra of the dimers Y2 and Zr2

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

Conclusions

  1. 1.

    According to calculations by the discrete variation Xα method the ground states of the dimers Y2 and Zr2 have the symmetry\({}^1\sum _g ^ +\), and the atoms in the dimers are in the high-spin configuration 4dn+15s1.

  2. 2.

    The chemical binding in Y2 is predominantly 5s-5s in character, as shown by the fairly considerable interatomic distance; in the dimer Zr2 the participation of 4d electrons in the binding leads to an appreciably shorter bond.

  3. 3.

    The theoretical optical absorption spectrum of Zr2 agrees well with that observed experimentally for this molecule isolated in an argon matrix.

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Authors and Affiliations

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

    G. L. Gutsev

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  1. G. L. Gutsev
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Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, pp. 87–91, January, 1989.

The author wishes to thank Prof. Vol'fgang von Nissen for communicating the results of his calculations for Y2 and Zr2 before publication.

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Gutsev, G.L. Electronic structure and optical absorption spectra of the dimers Y2 and Zr2 . Russ Chem Bull 38, 75–79 (1989). https://doi.org/10.1007/BF00953704

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  • DOI: https://doi.org/10.1007/BF00953704

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