The structures of some dimers of carbon monoxide—an infrared matrix isolation spectroscopic and ab initio molecular orbital study

Using the proposed gas-phase structures of the dimer of carbon monoxide as guides, ab initio molecular orbital calculations have been carried out on this species in order to determine its probable structure in cryogenic matrices, and the vibrational spectrum of that preferred structure. The Fourier transform infrared spectra of carbon monoxide trapped in argon and nitrogen matrices have been recorded, and the observed spectra interpreted on the basis of the results of the theoretical calculations.