Quantum chemistry study on electronic structure of vanadium hydride

The electronic structure of V and VHx(x=0, 1, 2) in vanadium-based solid solution was calculated by using self-consistent-charge discrete variational (SCC-DV-X-alpha) method of quantum chemistry. The results demonstrated that the interaction between V and H in VH and VH2 was not only ionic but also covalent; the V-H bond between V and H bands in hydride VH2 was weaker than that in VH. The bonds were due to interaction between the V 4s and H 1s in hydride VH, and the interaction between V 4s, V 3d and H 1s in VH2. Fermi energy level in VH was lower than in VH2. The results suggested that VH is more stable.