Calculations of vibronic magnetic rotational strengths and oscillator strengths in theB1ustate of benzene

摘要

Vibronic oscillator strengths and magnetohyphen;opticalBvalues are calculated for the1B1ustate of benzene and benzenehyphen;d6. The calculations are performed for geometries displaced in the direction of normal coordinates which couple this state with electric dipole allowed states, using the CNDO/S method. Oscillator strengths and the sign of the summed partialBvalues associated with each vibration agree with experiment. The lack of a high resolution magnetic circular dichroism spectrum prevents more detailed comparisons ofBvalues with experiment.