Eigenvalues and eigenfunctions of Hückel Hamiltonian for carbon species with D p or D ph symmetry

Abstract

Eigenvalues and eigenfunctions of Hückel Hamiltonian for carbon species C n , n = 2 p ( k + 2), with D p (even k) or D ph (odd k) symmetry have been discussed with help of group theory and graph theory. The derived formulas have been used to calculate the eigenvalues of the whole set of molecules with 3 ⩽ p ⩽ 12, 0 ⩽ k ⩽ 7, and certain general rules were obtained from the calculated results.