Infrared spectrum of cyclic ozone: A theoretical investigation

Abstract

The infrared absorption spectrum of cyclic ozone is calculated by means of a new ab initio potential energy surface, the dipole moment function, and exact quantum mechanical dynamics calculations. Five different isotopomers are considered. The absorption line for excitation of the bending fundamental near 800 cm(-1) is by far the strongest band; all other bands are more than one order of magnitude less intense. This spectral pattern as well as the isotope shifts for the various isotopomers are important for identifying cyclic ozone. Several possibilities for accessing the ring minimum of cyclic ozone are also discussed on the basis of recent electronic structure calculations.