Knowledge Bank

Theoretical, Born-Oppenheimer, viration-rotation eigenergies were determined numerically for the 2p$\pi$ and 3d$\sigma$ states of $H2$+. From these, $\Delta$G, $Bv$, $Dv$, and $Hv$ curves have been found. For 2p$\pi$ the $\Delta G$ and $Bv$ curves each show negative curvature at all v, i.e., 0 $\le$ v $\le$ 11; the $Dv$ values decrease slowly at low v, but increase rapidly near dissociation; the $Hv$ values decrease rapidly becoming negative at high v. For 3d$\pi$ the $\Delta G$ and $Bv$ curves are very similar, each with two points of inflection at essentially the same v values; the $Dv$ curve has a “hump” in the v = 20 to 45 domain; the $Hv$ curve has two maxima. Comments will be made on the predicted $2p\pi u\to 1s\sigma g$ and $3p\pi u\to 3d\sigma g$ spectra.