Knowledge Bank

The ground and first excited states of the recently observed $ZnCH3\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}$ radical and the not yet observed $MgCH3$ radical were studied. The geometries of the ground and first excited state were optimized at the SCF, CISD, corrected CISD, and the ACPF, levels of theory, under $C3v$ symmetry constraints. The vertical excitation energies were computed for single and multi-reference ACPF, CISD, corrected CISD, and SCF wave functions, using a dzp basis set, and a up basis set. The results from the $ZnCH3$ study were used as an aid in the assignment of the rotationally resolved electronic spectrum of this $species2$. The implications of these results for the obtainment of the electronic spectra of $MgCH3$ and its cation will be discussed.