Integral invariants for high-symmetry open-shell molecules.

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) H^k(γ, γ) is suggested. The latter are analogous in their sense to Slater-Condon parameters F^k(l, l) for atoms with an electronic configuration l^N. The method is applicable to nonlinear molecules of arbitrary symmetries, including “not readily reducible” groups. 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.