Abstract
An extensive theoretical investigation of the interaction potential energy hypersurface of the complex H2O … HF is presented. The potential energy, which depends on the relative position and orientation of the two molecules, is expressed as a series of products of generalized spherical harmonics, whose distinct non-zero coefficients are determined by symmetry-induced selection rules. Using both semiempirical and ab initio approaches, we have calculated various cross sections of the interaction hypersurface for H2O … HF and found that the most stable conformation should be close to a bent-pyramidal chelate.