AB-INITIO FINITE OLIGOMER METHOD FOR NONLINEAR-OPTICAL PROPERTIES OF CONJUGATED POLYMERS - NONRESONANT FREQUENCY DISPERSION IN POLYACETYLENE

Citation
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
Citations number
35
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
ISSN journal
00219606
Volume
105
Issue
1
Year of publication
1996
Pages
186 - 191
Database
ISI
SICI code
0021-9606(1996)105:1<186:AFOMFN>2.0.ZU;2-#
Abstract
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.