THE VAPOR-PHASE COMPLEX HF-ALF3 - A NEW ABINITIO MOLECULAR-ORBITAL STUDY

The HF-AlF3 complex is found to have a C(s) structure with an F-Al bon d distance of about 1.99 angstrom and the hydrogen interacting with on e of the fluorines of AlF3 in a cyclic arrangement based on ab initio molecular orbital calculations at the MP2 level. The HF subunit has a low barrier to rotation (5 kJ/mol) about the AlF3 subunit and the diss ociation energy (D(e)(HF-AlF3)) is 67.0 kJ/mol from G2 (MP2) theory.