g tensors of aromatic hydrocarbons

Abstract

Methods introduced in a previous paper are used to calculate the g tensors of aromatic hydrocarbons. For even-alternant molecules made up of six-membered rings, it is predicted that the axes of the g tensor are the same for both ions, and that (g^xx - g^yy ) is equal in magnitude and opposite in sign for the two ions, where the z axis is perpendicular to the molecular plane. Such molecules in their lowest triplet states, and all neutral odd-alternant radicals, are predicted to have g^xx = g^yy = 2·0027, g^zz = 2·0024.