ABINITIO INVESTIGATION OF THE STRUCTURE, VIBRATIONAL FREQUENCIES, AND INTENSITIES OF HO2 AND HOCL

The infrared spectral intensities for HOCl and HO2 have been calculated using a new ab initio technique. Theoretical results for the geometries, vibrational frequencies, and the dipole moments of these species are also reported. All of the calculations were performed at the SCF level using near Hartree-Fock quality basis sets. Our results for the molecular geometries and the vibrational frequencies are in good agreement with available experimental data. We believe that our computed intensities are accurate to at least 50%. Our results should be helpful in attempts to determine the stratospheric abundance of HOCl and HO2 by in situ infrared spectroscopic measurements. © 1979 American Institute of Physics.