Effects of polarons on static polarizabilities and second order hyperpolarizabilities of conjugated polymers

According to the one-dimensional tight-binding Su-Schrieffer-Heeger model,we have investigated the effects of charged polarons on the static polarizability,α xx,and the second order hyperpolarizabilities,γ xxxx,of conjugated polymers.Our results are consistent qualitatively with previous ab initio and semi-empirical calculations.The origin of the universal growth is discussed using a local-view formalism that is based on the local atomic charge derivatives.Furthermore,combining the Su-Schrieffer-Heeger model and the extended Hubbard model,we have investigated systematically the effects of electron-electron interactions on α xx and γ xxxx of charged polymer chains.For a fixed value of the nearest-neighbour interaction V,the values of α xx and γ xxxx increase as the on-site Coulomb interaction U increases for U < U c and decrease with U for U > U c,where U c is a critical value of U at which the static polarizability or the second order hyperpolarizability reaches a maximal value of α max or γ max.It is found that the effect of the e-e interaction on the value of α xx is dependent on the ratio between U and V for either a short or a long charged polymer.Whereas,that effect on the value of γ xxxx is sensitive both to the ratio of U to V and to the size of the molecule.