PROPERTIES OF THE 2p$\pi_{u}$ AND 3d$\sigma_{g}$ STATES OF $H_{2}+$

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Ohio State University

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


This research was supported by the U. S. Atomic Energy Commission.
Author Institution: Department of Physics and Astronomy, University of New Mexico; Department of Physics and Astronomy, Sandia Laboratories