Ford Thomas A
Centre for Theoretical and Computational Chemistry, School of Chemistry, University of KwaZulu-Natal, Durban 4041, South Africa.
Spectrochim Acta A Mol Biomol Spectrosc. 2006 Aug;64(5):1151-5. doi: 10.1016/j.saa.2005.11.037. Epub 2006 Mar 10.
Using a number of potential models for the gas-phase structure of the trimer of carbon monoxide as a guide, ab initio molecular orbital calculations have been carried out on this aggregate in order to determine its probable structure and vibrational spectrum in cryogenic matrices. The Fourier transform infrared spectra of carbon monoxide trapped in argon and nitrogen matrices have been recorded and, on the basis of the results of the theoretical calculations, a search for possible absorptions which may be assigned to trimeric species has been undertaken.
