THEORETICAL-STUDY OF VALENCE ISOMERIZATION IN THE HOCL2 SYSTEM

Hartree-Fock level and post Hartree-Fock level molecular orbital calculations are reported for the HOOCl and HOClO molecules. The calculations indicate that the HOOCl isomer is more stable than the HOClO form. Geometries have been determined at the HF/6-311G(d,p) level, together with vibrational frequencies, rotational constants and electrical moments. A discussion of the chemical bonding within the molecules is presented.