QUANTUM-CHEMICAL INVESTIGATION OF THE AR-HCL INTERACTION POTENTIAL - STEEPNESS AND ASYMMETRY WITH IMPLICATIONS FOR ENERGY-TRANSFER

Self-consistent field ab initio calculations using a previously publis hed, optimized basis set [J. Chem. Phys. 94 (1991) 6677] and second-or der Moller-Plesset (MP2) perturbation theory are used in a study of th e Ar-HCl intermolecular potential. The ab initio results are compared to the recently published H6 (4, 3, 0) potential-energy surface [J. Ph ys. Chem. 96 (1992) 4237]. Good agreement is obtained for most feature s considered. Minor differences are, however, apparent on the repulsiv e wall of the potential; possible implications for the dynamics of vib rational energy transfer are discussed.