Electronic Angular Momentum of Cyclic Aromatic Hydrocarbon Radicals and Ions

Abstract

The electronic angular momentum ζe is calculated for the ground-state, π-electronic wavefunctions of C3H3, C5H5, C7H7, C4H4+, C4H4−, C6H6+, and C6H6− on the basis of simple molecular-orbital theory. If the effective nuclear charge of carbon is taken as 3.18 and the carbon-carbon bond distance as 1.40 Å then ζe, in units of h / 2π, is 0.393, 0.755, 1.331, 0.644, 0.644, 0.809, and 1.084 for C3H3, C5H5, C7H7, C4H4+, C4H4−, C6H6+, and C6H6−, respectively. Values of ζe are also given for other values of effective nuclear charge and bond distance.