THEORETICAL STUDIES OF THE ELECTRONIC STRUCTURE OF THE GROUND AND LOW-LYING EXCITED STATES OF $ScH^{+}_{2}, TiH^{+}_{2}, VH^{+-}_{2}, CrH^{-+}_{2}$, and $MnH^{++}_{2}$
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Date
1999
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Publisher
Ohio State University
Abstract
In all of the titled molecules the two positive charges remain localized essentially on the transition metal and the low-lying electronic states are those of the corresponding dipositive free ion split by a virtually intact, polarized $H_{2}$ molecule. We discus the character of these states, their binding energy, and the splitting of the free ion term as determined by high level ab-initio calculations.
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Author Institution: Department of Chemistry and Center for Fundamental Materials Research, Michigan State University