Computational research of the electronic structure of benzene trimer cation by ab initio method

摘要: The most stable structure of the benzene trimer cation was systematically searched using CCSD(T)/6-31G(d)//MP2/6-31G calculations, and several structures were obtained. A sandwich (SW) is found to be stable, though a few other have similar energies. Calculated differential spin densities indicate that positive charge SW localized around dimer core in SW, as suggested from experiments. calculated infrared spectrum low-lying excited states obtained are compared with experimental results. It also shown switching can occur SW.