Abstract
A numerical procedure for expanding electron repulsion integrals 〈mm|nn〉 on degenerate molecular orbitals of γ symmetry (γ=e, t, g, h) into integral invariants (reduced matrix elements) Hk(γ, γ) is suggested. The latter are analogous in their sense to Slater-Condon parameters Fk(l, l) for atoms with an electronic configuration lN. The method is applicable to nonlinear molecules of arbitrary symmetries, including “not readily reducible” groups.
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Additional information
G. K. Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 39, No. 1, pp. 3–17, January–February, 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, 1–13 (1998). https://doi.org/10.1007/BF02873818
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DOI: https://doi.org/10.1007/BF02873818