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Integral invariants for high-symmetry open-shell molecules

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Abstract

A method for calculating the energies of electronic states arising from a degenerate open shellγ N in terms of integral invariants Hk(γ,γ) is presented. The calculation proceeds from expansions for the electron repulsion integrals 〈mm/nn〉 on degenerate orbitals ofγ symmetry in terms of Hk(γ,γ). The energies of states for theγ N electronic configurations with dimγ≤3 (eN and tN configurations) are tabulated.

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Authors
  1. B. N. Plakhutin
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Additional information

Institute of Catalysis, Siberian Branch, Russian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 39, No. 2, pp. 183–195, March–April, 1998.

This work was supported by RFFR grants No. 96-03-01167 and 96-03-34035.

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Plakhutin, B.N. Integral invariants for high-symmetry open-shell molecules. J Struct Chem 39, 147–157 (1998). https://doi.org/10.1007/BF02873611

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