Segment polarizabilities for microelectrostatic calculations in poly(ethylene oxide)

Static polarizabilities of linear ether molecules are calculated using the DFT/B3LYP functional and the Sadlej basis set. A set of segment polarizabilities reproducing the total molecular polarizability is derived. Additivity and transferability of the obtained parameterization is tested on molecules in different conformations and on cyclic ethers. Relation of the calculated values to the static electric susceptibility of polyethylene and poly(ethylene oxide) is discussed.