CALCULATIONS OF THE ENERGIES, GEOMETRIES AND VIBRATIONAL FREQUENCIES OF THE GROUND AND FIRST EXCITED SINGLET-STATES OF TOLUENE AND P-CRESOL

We attempt to interpret the fluorescence of toluene and p-cresol from ab initio calculations on the ground state and the lowest excited sing let state of each molecule. We determine the energy minima and the opt imized geometries of the ground states and of the lowest excited singl et states from 4 in 4 CASSCF computations using a 6-31G basis set. We also compute the vibrational frequencies of both molecules in the two states.