1982 年 51 巻 5 号 p. 1415-1419
Magnetic interaction between two π orbitals in D∞h symmetry is discussed using an effective Hamiltonian set up mainly from symmetry consideration. The resonance effect between orbital structures πa+πb− and πa−πb+ is found most important in determining the ground state (3Σg−) of the system. The obtained energy levels give a good description of the ground and lower excited states of the O2 molecule, so that the magnetism of O2 can be explained by the valence bond theory only with correct care of the orbital valence. It is also shown that the same resonance effect makes 1Σ+ state of the π–π3 system (e.g., CO molecule) most stable. The effective Hamiltonian for a p-p system with D∞h symmetry is derived in a similar way. With t2-p isomorphism, the results reduce to the restricted form given recently by Drillon and Georges when several relations are assumed to hold among the parameters.
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