Symmetry-adapted expansion and stable-conformation minima of the interaction potential of the H₂O … HF complex

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.

Additional information

Notes on contributors

J. Maruani

On leave from: Departamento de Quimica, Facultad de Ciencias Basicas y Farmacéuticas, Universidad de Chile, Santiago, Chile.