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Vibrational IR Spectra of C 84 Isomers

Algebraic techniques are examined as a computational tool for the analysis and interpretation of the experimental vibrational spectra of polyatomic molecules. These techniques are based on the idea of dynamical symmetry, which in turn is expressed through the language of unitary U(2) Lie algebra. Here every C C bond of the molecule is replaced by a corresponding Lie algebra and finally the Hamiltonian is constructed considering the interacting Casimir and Majorana operators. The fundamental stretching IR active modes of vibration of isomers of C 84 are then calculated using this Hamiltonian to fit the results of tight-binding potential model.