THE VAPOR-PHASE COMPLEX ALF3(HF)2 - AN ABINITIO MOLECULAR-ORBITAL STUDY

The structure of the complex AlF3(HF)2 and its inherent bonding have been studied using Hartree-Fock calculations with extended basis sets like DZP and TZ2P. The calculations result in a six-membered cyclic structure for the local minimum. The six-membered ring is built of two weakly deformed HF molecules and one Al-F bond of the AlF3. Therefore, the complex is best described as an electron-pair donor-acceptor adduct. Corrections for the basis-set-superposition error and thermodynamics were proven to be absolutely necessary.