ABINITIO STUDIES ON THE DIMER OF SULFUR-DIOXIDE AND HYDROGEN-CYANIDE

Ab initio electronic structure calculations have been performed for the van der Waals dimer HCN-SO2 and the associated monomers, HCN and SO 2. The results of both Hartree-Fock and Møller-Plesset calculations are reported for energy, optimized geometry, rotational constants, and vibrational harmonic frequencies for each system. An anti-hydrogen-bonded structure is predicted to be the most stable structure for the dimer in agreement with a previous experimental analysis. © 1990 American Institute of Physics.