抄録
Polyethylene is widely used for electrical insulation in transmission cables. Although the degradation process of polymers is correlated with space charge formed in the material, there remains a lack of understanding of charge transport phenomena. In this paper, characterization of charge transfer models in polymers and current accomplishments of quantum chemical computational schemes are briefly reviewed. In addition, in order to obtain a better understanding of charge transport phenomena in polyethylene, the quantitative evaluation of charge transport based on perturbation approach is applied to polyethylene dimer; electronic coupling matrix element is calculated by means of standard density functional theory. These values are compared with the results of existing computational schemes. It is shown that computation of electron coupling matrix element is essential to discuss charge transfer phenomena.
