Quartic force field and anharmonic vibrational frequencies for ClO- 2

The chlorine dioxides have been the subject of increased interest due to their possiblerole in the catalytic destruction of polar ozone. The negative ion of chlorine dioxides has beenproposed to exist in the D region of the Earth’s upper atmosphere. Most of the gas phasestudies of ClO- 2 have concentrated on estimating its electron affinity, equilibrium geometryand symmetric stretching vibrational frequency from the electron spin resonance (ESR) andthe photoelectron spectra [1]. However, high resolution gas phase studies on the groundelectronic state of ClO- 2, which would provide accurate details of its potential energy surface,have not been reported yet. Only a few theoretical studies on ClO- 2 have been carried out [1-4]. In this work, we report near-equilibrium three-dimensional ground state potential energysurface of ClO- 2 from the TPSS/def2-TZVP calculations to provide cubic and quarticanharmonic force fields.