Abstract
We construct representations of crystallographic point groups induced by double-valued irreducible representations of their local subgroups. Using the tetrahedral molecule Bi4 as an example, we illustrate application of the results obtained to the symmetry analysis of localized molecular orbitals obtained from relativistic calculations.
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Literature cited
I. B. Bersuker and I. Ya. Ogurtsov, “Relativistic approximations in calculations of the electronic structure of molecules,” Methods of Quantum Chemistry, Chernogolovka (1979), pp. 70–81.
K. Pitzer, “Relativistic effects on chemical properties,” Acc. Chem. Res.,12, No. 8, 271–276 (1979).
L. L. Lohr and P. Pyykkö, “Relativistically parameterized extended Hükel theory,” Chem. Phys. Lett.,62, No. 2, 333–338 (1979).
G. Ya. Lyubarskii, Group Theory and Its Application to Physics [in Russian], Fizmatgiz, Moscow (1958).
R. L. Flurry, Jr., Symmetry Groups. Theory and Chemical Applications [Russian translation], Mir, Moscow (1983).
S. G. Semenov, V. P. Smirnov, and R. A. évarestov, “Group-theoretic analysis of the localized molecular orbitals,” Teor. éksp. Khim.,20, No. 2, 129–136 (1984).
V. P. Smirnov and R. A. évarestov, “Induced representations of the point groups and the symmetry of localized orbitals,” Teor. éksp. Khim.,22, No. 6, 641–650 (1986).
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Translated from Teoreticheskaya i éksperimental'naya Khimiya, Vol. 24, No. 1, pp. 91–95, January–February, 1988.
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Smirnov, V.P., évarestov, R.A. Symmetry of localized orbitals in molecules with spin-orbit interaction. Theor Exp Chem 24, 84–88 (1988). https://doi.org/10.1007/BF01392195
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DOI: https://doi.org/10.1007/BF01392195