Knowledge Bank

Ab initio electronic structure calculations are reported for some lowlying electronic states, $\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}A1$, $\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}A2$, $\mathrm{<mrow\; data-mjx-texclass="ORD">3</mrow>}A2$, $\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}B1$, $\mathrm{<mrow\; data-mjx-texclass="ORD">3</mrow>}B1$, $\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}B2$ and $\mathrm{<mrow\; data-mjx-texclass="ORD">3</mrow>}B2$ of the $FNO2$ molecule. Geometric parameters for the ground state $\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}A1$ are predicted by (MRSD) CI calculations with a double zeta plus polarization basis set. Vertical excitation energies for these electronic states are determined using MRSDCI/DZ+P calculations at the ground state equilibrium conformation. The oscillator strengths and radiative lifetime for some electronic states are calculated based on the MRSDCI wavefunctions.