Abstract
The potential energy surfaces of internal rotations of two methyl groups were calculated with the ab initio MO method for m-xylene (1,3-dimethylbenzene) in the ground (S 0), first excited (S 1), and cation ground (D 0) states. The internal rotation levels and their wavefunctions on the theoretically calculated potential energy surfaces were obtained by solving Schrödinger's equation for double methyl rotors. The Franck–Condon factors for D 0←S 1 and S 1←S 0 transitions were calculated and compared with the experimental spectra. A good agreement was obtained not only in level spacings but also in relative intensities in the spectra. The interaction between two methyl rotors was also found to be small, and the rotational levels can be labeled by the irreducible representation of the direct product G 6×G 6 group.
Published Version
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