INTERPRETATION AND PEDICTION OF ABSOLUTE INFRARED INTENSITIES OF SMALL MOLECULES AND RADICALS

$^{1}$ B. Zilles and W.B. Person, Symposium on Molecular Structure and Spectroscopy, Columbus, 1974, paper FC 6, for the water dimer. $^{2}$ A. Komornickl and R. L. Jaffe, J. Chem. Phys., 71, 2150 (1979).Author Institution:The interpretation of experimental infrared intensities of $H_{2}O$ and HOCl molecules has provided experimental values of atomic polar tensors that are of interest in the prediction of infrared intensities for the other related molecules, such as the water dimer $(H_{2}O)_{2}$ and the peroxide radical $HO_{2}$, as well as for hydrogen peroxide $H_{2}O_{2}$. The experimental atomic polar tensor elements have been compared with values calculated by as initio Gaussion 70 4-31G quantum-mechanical $calculations,^{1}$ or from better calculation by Komornicki and $Jaffe^{2}$ (for some of these species), and then used in predictions for the intensities in the other related small molecules and unstable radicals