Knowledge Bank

Multiconfiguration SCF potential energy curves and wavefunctions have been obtained for the $\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}\Sigma g+$, $\mathrm{<mrow\; data-mjx-texclass="ORD">3</mrow>}\Pi g$, $\mathrm{<mrow\; data-mjx-texclass="ORD">3</mrow>}\Pi u$, $\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}\Pi g$, $\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}\Pi u$, $\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}\Sigma u+$, and $\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}\Sigma u+$ states of $Mg2$. The $\mathrm{<mrow\; data-mjx-texclass="ORD">3</mrow>}\Pi g$, $\mathrm{<mrow\; data-mjx-texclass="ORD">3</mrow>}\Sigma u+$, $\mathrm{<mrow\; data-mjx-texclass="ORD">3</mrow>}\Sigma u+$, and $\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}\Pi u$ states are found to be bound, with the $\mathrm{<mrow\; data-mjx-texclass="ORD">1</mrow>}\Pi u$ state exhibiting a large barrier. The $\mathrm{<mrow\; data-mjx-texclass="ORD">3</mrow>}\Pi g$ state lies at a lower energy than the $\mathrm{<mrow\; data-mjx-texclass="ORD">3</mrow>}\Sigma u+$ state. Single configuration results for the $\mathrm{<mrow\; data-mjx-texclass="ORD">2</mrow>}\Sigma u+$ and $\mathrm{<mrow\; data-mjx-texclass="ORD">2</mrow>}\Pi u$ states of $Mg2+$ have also been obtained.