钒氢化物VH_2电子结构的量子化学研究

Quantum Chemistry Study on the Electronic Structure of Vanadium Hydride

利用电荷自洽离散变分Xα(SCC-DV-Xα)方法计算了钒氢化物VH2的电子结构,发现钒氢化物VH2中V总是带正电,而H总是带负电,V的净电荷在+0．78-+1．10之间,H的净电荷在-50--0．67之间。V-H之间的相互作用主要是V的4s、3d轨道和H的1s轨道之间的相互作用。

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 ls orbit of H.