Previously several UV visible absorption spectra of diatomic molecules have been very successfully modeled by the group. However no such computations have yet been reported for UV visible absorption spectra of triatomic molecules. In this context, the aims of the Theoretical Spectroscopy Group are:

• A critical assessment of the existing and the development of new mathematical algorithms for solving the multi-dimensional time-independent Schrödinger equation, which is the prerequisite for computing spectra of tri- and more-atomic molecules;
• The modeling of the UV and visible absorption spectra of O₃, NO₂, and other atmospherically relevant triatomic molecules in order prove the feasibility of the approach and identify its limitations;
• The development of software modules that would reproduce a spectrum at a user specified wavelength range, spectral resolution, and temperature.