ABINITIO STUDY ON THE ALOH HALO SYSTEM

The structure of the AlOH molecule is investigated by the ab initio SC F and MP3 methods. The 6-311G and well-tempered Gaussian-type basis se ts are supplemented by triple polarization functions. The most stable geometry is a bent form, with an AlOH angle of 163-degrees. The potent ial energy curve for H rearrangement from HAlO to AlOH is calculated a long with the vibrational frequencies and intensities. The stabilizati on energy due to bending of the AlOH angle is small in comparison with the zero-point vibrational energy of the bending mode. The experiment al average structure of AlOH is expected to be linear.