Ab initio finite oligomer method for nonlinear optical properties of conjugated polymers: Nonresonant frequency dispersion in polyacetylene

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Abstract
Nonlinear optical properties of the linear polyenes C4H6 through C30H32 are calculated at frequencies below the first resonance using ab initio time‐dependent Hartree–Fock theory. The results are used to determine accurate values for the infinite polymer, polyacetylene, by means of a new extrapolation method. Dispersion coefficients describing the low frequency behavior are obtained for the largest oligomer.