M. Hasan et al., AB-INITIO FINITE OLIGOMER METHOD FOR NONLINEAR-OPTICAL PROPERTIES OF CONJUGATED POLYMERS - NONRESONANT FREQUENCY DISPERSION IN POLYACETYLENE, The Journal of chemical physics, 105(1), 1996, pp. 186-191
Nonlinear optical properties of the linear polyenes C4H6 through C30H3
2 are calculated at frequencies below the first resonance using ab ini
tio time-dependent Hartree-Fock theory. The results are used to determ
ine 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. (C) 1996
American Institute of Physics.