PREDICTION OF ELECTRONIC PROPERTIES OF CONDUCTING POLYMERS USING SEMIEMPIRICAL METHODS

摘要

The field of computational chemistry has grown over the years in complexity and elegance to allow modeling of intricate systems, such as conducting polymers. Using programs such as GAUSSIAN92 and GAMESS, energies of formation, electron densities, bond lengths, bond angles, and torsional angles can be calculated. The relative energies can also be calculated for both singlet and triplet spin states. With these calculations, the band gaps of 7C-conjugated polymers can be accurately predicted.