Application of the Alternant Orbital Method to Benzene

概要

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An improvement on the molecular orbital method is made by taking into account the correlation between the motions of electrons with opposite spin. For this purpose electrons with plus spin are assigned to orbitals which are somewhat localized at alternate atoms in molecules, while electrons with the minus spin are assigned to orbitals localized at the remaining atoms. With the use of these alternant orbitals the wave function with a given multiplicity and spatial symmetry can be constructed. The method is applied to the π-electron system of the ground state of benzene and the results are compared with those obtained by the method of configuration interaction (C.I.). The energy depression obtained by the present method is 2.35 eV while that by C.I. is 2.7 eV. The inner product of these two wave functions is 0.985, which shows that the present method is a very satisfactory approximation to the C.I. calculation.
社団法人日本物理学会の論文
1955-03-05