THEORETICAL ELECTRONIC AND VIBRATIONAL STUDY OF ALCO AND AL(CO)(2) USING DENSITY-FUNCTIONAL THEORY

The AlCO molecule has been experimentally characterized as a strong co mplex with a large red-shift of the nu(CO) stretching mode. Post Hartr ee-Fock ab initio methods including the treatment of correlation effec ts have predicted this molecule to be a weakly bound van der Waals com plex, and were not able to reproduce its vibrational spectrum. Electro nic and vibrational calculations at the harmonic approximation of this complex have been accomplished using density functional theory (DFT) and close agreement with experiment is now obtained. The credibility o f the calculations is also assessed by the good agreement between the DFT-calculated and experimental vibrational frequencies of the AI(CO)( 2) molecule. It is to be noticed that for this species the MP2 method reverses the order of the symmetric and antisymmetric nu(CO) stretchin g mode frequencies with respect to the experimental ones.