Abstract
The carbon dioxide-acetylene binary complex has been investigated at the ab initio SCF/4-31 G, SCF/D95 and SCF/6-31G** level of theory. Two stationary points have been located on the potential energy surface (PES): the “parallel” and “linear” structures. Harmonic vibrational frequencies, IR and Raman intensities have been calculated analytically. Rotational constants and the intermolecular harmonic force field are also given. The SCF/4-31G results are shown to be in very good agreement with recent experimental gas-phase near-infrared spectroscopic studies.
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