The energy levels of the CH3 asymmetric bending vibrations of toluene

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Abstract
The energy levels of the CH3 asymmetric bending vibrations of toluene were calculated by the use of a finite element method for the two dimensional vibrational Schrödinger equation on the basis of a C2v symmetry of the molecule. The totally symmetric CH3 torsion was only considered and some boundary conditions were used for the CH3 asymmetric bending vibrations. The splittings of the energy levels were examined in relation to the interaction potential V2 or V6′ with the CH3 asymmetric bending and the CH3 torsional coordinates. The ir spectrum was observed in the region of those vibrations at room temperature and the Raman experiments at about −140 °C. The observed bands were assigned by comparing them with the calculated levels.