ABINITIO INVESTIGATION OF THE STATIONARY-POINTS ON THE POTENTIAL-ENERGY SURFACE FOR THE CO2=HCN BINARY COMPLEX

An ab initio SCF study of the potential energy surface for the complex between carbon dioxide and hydrogen cyanide has been carried out with three different basis sets: STO/4-31G, D95 and STO/6-31G**. Two energy minima have been located at linear and T-shaped structures. Harmonic frequencies and vibrational intensities were calculated analytically and are reported along with other spectroscopic parameters. MP2/6-31G** stabilization energies were also calculated and they predict the linear complex to be marginally more stable than the T-shaped structure observed experimentally. © 1990.