The Effect of Hydrogen on the Band Structure of Naphthalene Crystals

Abstract

The excess electron and hole band structures of naphthalene have been calculated by the tight binding approximation, in which the molecular wavefunctions are represented by the LCAO functions orthogonalized to 1s AO of the hydrogen atoms in the surrounding molecules. The effect of hydrogen 1s AO to the band widths amounts to 10⁻³ eV, and they are not much different from the result of Katz et al.. The accidental degeneracy is removed in the k//c⁻¹ direction.