THE ELECTRONIC STRUCTURE OF $ScH^{++}, TiH^{++}, VH^{++}, CrH^{++}$, AND $MnH^{++}$

Abstract

We will discuss the electronic structure of the ground and low-lying excited states of the titled transition metal hydrides. Of these $ScH^{++}, TiH^{++}$, and $VH^{++}$, are thermodynamically stable while $CrH^{++}$, and $MnH^{++}$ are expected to be very long lived. While the charge distribution for each molecule is approximately $M^{+1.85} H^{+0.15}$ the nature of the bonding changes very rapidly from a conventional sigma bond in $ScH^{++}$. We will discuss trends in $D_{e}$, bond lengths and vibrational frequencies and will compare with the corresponding neutral and monopositive hydrides.