Ab initio finite oligomer method for nonlinear optical properties of conjugated polymers. Hartree–Fock static longitudinal hyperpolarizability of polyacetylene

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Abstract
Ab initio restricted Hartree–Fock 6‐31G calculations are reported for the static longitudinal hyperpolarizability of the linear polyenes C4H6 through C44H46. Using a new extrapolation technique the infinite chain value in polyacetylene is determined with an accuracy similar to that achieved for small molecules. This is the first in a series of articles leading to a comprehensive ab initio treatment for the nonlinear optical properties of conjugated polymers.

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