화학공학소재연구정보센터
Journal of Chemical Physics, Vol.105, No.1, 186-191, 1996
Ab-Initio Finite Oligomer Method for Nonlinear-Optical Properties of Conjugated Polymers - Nonresonant Frequency Dispersion in Polyacetylene
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.