Electronic structure of anions of 3d-metal dihydrides

The discrete-variationa Xα-method is used to calculate electronic and molecular structures of MH2- anions where M=Sc, V and other 3d-metals. The results of calculations of the first ionization potentials (IP) of anions agree well with the known experimental values. Electron affinity (EA) of MH2 molecules is close to the first IP of appropriate anions due to insignificant adiabatic corrections and always exceeds EA central atom value. The equilibrium bond lengths of dihydrides and their anions decrease from Sc to V, which correlates with the energy decrease of 3d and 4s- states of metals