Abstract
AbstractThe analysis of the equations of the unrestricted Hartree–Fock (UHF) method for polyenes CNHN+2 with even and odd N » 1 is carried out. The equations of the UHF method are shown to be the same in both cases. The comparison of the UHF method with the extended Hartree–Fock (EHF) method applied to large systems is performed. The ground state and π‐electron spectra of long cumulene chains CNH4 are treated by the EHF Method. The end effects are taken into consideration. It is shown that the EHF method gives a finite value of the first optical transition frequency and, at the same time, zero value of torsion barrier of end CH2–groups in long cumulene chains (N → ) in contrast to previous calculations of cumulenes by the Huckel method and the restricted Hartree–Fock method.
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