Quantum Chemistry Study on the Electronic Structure of Vanadium Hydride

Abstract

The electronic structure of vanadium hydride VH2 is calculated by a quantum chemical method (SCC-DV-Xα). The results of the calculation indicate that the V is electropositive and the H is electronegative in the VH2, net charge of the V atom varies from +0.78 to + 1.10,net charge of the H atom varies from -0. 50 to -0. 67. The V-H bond mainy Comes from interaction between 4s,3d orbit of V atom and 1s orbit of H.