AB-INITIO FINITE OLIGOMER METHOD FOR NONLINEAR-OPTICAL PROPERTIES OF CONJUGATED POLYMERS, HARTREE-FOCK STATIC LONGITUDINAL HYPERPOLARIZABILITY OF POLYACETYLENE

Ab initio restricted Hartree-Fock 6-31G calculations are reported for the static longitudinal hyperpolarizability of the linear polyenes C 4H6 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. © 1995 American Institute of Physics.