QUANTUM CHEMISTRY OF $Mg_{2}$ GROUND AND EXCITED STATES

Author Institution: National Bureau of Standards; National Bureau of StandardsMulticonfiguration SCF potential energy curves and wavefunctions have been obtained for the $^{1}\Sigma^{+}_{g}$, $^{3}\Pi_{g}$, $^{3}\Pi_{u}$, $^{1}\Pi_{g}$, $^{1}\Pi_{u}$, $^{1}\Sigma^{+}_{u}$, and $^{1}\Sigma^{+}_{u}$ states of $Mg_{2}$. The $^{3}\Pi_{g}$, $^{3}\Sigma^{+}_{u}$, $^{3}\Sigma^{+}_{u}$, and $^{1}\Pi_{u}$ states are found to be bound, with the $^{1}\Pi_{u}$ state exhibiting a large barrier. The $^{3}\Pi_{g}$ state lies at a lower energy than the $^{3}\Sigma^{+}_{u}$ state. Single configuration results for the $^{2}\Sigma_{u}^{+}$ and $^{2}\Pi_{u}$ states of $Mg^{+}_{2}$ have also been obtained