화학공학소재연구정보센터
Journal of Chemical Physics, Vol.117, No.4, 1908-1914, 2002
Electron correlation corrected static polarizabilities of polymers with linear and cyclic conjugated elementary cells
We have calculated the static polarizabilities of polymers with small linear and medium-size cyclic elementary cells and their constituent molecules. The basis set dependence has been investigated for the average and the longitudinal polarizabilities. The influence on the results of the selected method for the calculation (finite field or coupled perturbed Hartree-Fock) was analyzed. The effect of the electron correlation for this property in these systems has been calculated for the first time in the frames of the crystal orbital approach. The results show that this correction amounts up to 35% of the ab initio Hartree-Fock values.