CALCULATIONS OF MAGNETIC ROTATIONAL STRENGTHS IN BENZENE

Abstract

Calculations of magneto-optical B values in equilibrium benzene were carried out in the CNDO/S-CI approximation. The calculations suggest that the apparent B term feature just on the low energy edge of the $E_{1_{u}}$ absorption in the MCD spectrum of benzene vapor may arise from an electric dipole allowed, out-of-plane polarized, $A_{2{u}}$ state. Although $A_{1{g}}\rightarrow A_{2{u}}$ has a very low oscillator strength, it can have a non-trivial magnetic rotational strength via magnetic coupling with the close lying $E_{1{u}}$ state Signs and magnitudes are sensitive to details of the calculation. The B value of the $E_{1{u}}$ state is also discussed.