Abstract
Molecular structure and orbitals are calculated for symmetrically substituted benzylidene anilines. From calculation of the electronic structure, the third harmonic generation is approximately explained by a three-level system in which the A g excited state plays an important role. The molecular orbitals that contribute to χ (3) are clarified. From the calculation relating to the displacement of atoms, it is found that symmetry is broken at the optimum point of the B u excited state. This phenomenon contributes to χ (3) in situations such as the two-photon resonance region.
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