Abstract
Ab initio SCF calculations with an STO/4–31G basis set were done for two stationary points on the energy hypersurface for the acetylene hydrogen-bonded tetramer (C 2H 2) 4: both the “cyclic” and “T/H” configurations. Harmonic vibrational frequencies and IR and Raman intensities were calculated analytically. The relative stability is discussed and comparison with the results of a recent gas-phase spectroscopic study reveals good agreement between theory and experiment.
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