Knowledge Bank

Ab initio SCF calculations have been performed on the ground and some excited states of $SO2$. The effect of various basis sets on the ground state configuration have been examined and a basis set of 11s, 7p, 2d contracted to 7s, 5p, 2d on the sulfur, 7s, 5p, 1d contracted to 5s, 3p, 1d on the oxygen atoms has been employed to map the potential surface in a qualitative way for the ground state, ($\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}A1$), and certain interesting low-lying excited states ($\mathrm{<mrow\; data-mjx-texclass="ORD">3</mrow>}A2,3B1,3B2,1A2,1B1,1B2$). Geometry optimizations are reported for these states along with selected properties. An attempt will be made to relate these calculations to the complex spectra of $SO2$.