Theory of the Lower Excited Electronic States of the Benzene Crystal

Abstract

For the two lowest exciton bands of benzene, calculations have been carried out for the band widths and for the energies of the levels to which dipole transitions from the ground state are allowed. Expressions have been derived for the intensities of crystal transitions corresponding to both allowed and forbidden molecular transitions and have been applied to the case of the benzene crystal. Comparison is made with available experimental data and additional experiments are suggested so that further comparison may be made. From the band widths, evidence is obtained that the lowest excited state of the benzene molecule belongs to the B_2u representation of the molecular group, D_6h.