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Theoretical simulation of the bandshape and fine structure of the ν s stretching band is presented for 2,4-dithiouracil-H and 2,4-dithiouracil-D taking into account an adiabatic coupling between high-frequency N-H(D) stretching and low-frequency intermolecular N...S stretching modes, and linear and quadratic distortions of the potential energies for the low-frequency vibrations in the excited...
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