Abstract: | Using the method of alternant molecular orbitals (AMO ), it is shown that the energies of AMOS (Ekσ) for an arbitrary heteronuclear alternant system, having a singlet ground state, are connected with the energies of MOS (ek(k )) obtained by means of the conventional Hartree–Fock (HF ) method (SCF -LCAO -MO -PPP ) via the formula: In the general case, the determination of the correlation corrections δi,kσ is connected with the solving of a complicated system of integral equations, which is considerably simplified if the Hubbard approximation is accepted for the electron interaction. The energy spectrum of a chain with two atoms in the elementary cell (AB)n is considered as an example. It is shown that if nontrivial solutions exist (δi,kσ ≠ 0), the correlation correction for AMOS of different spin are different (δi,kσ ≠ δi,kβ), from which it follows, that the width of the energy gap ΔE∞ for AMOS with different spin is different: ΔE∞,α ≠ ΔE∞,β. |