利用电荷自洽离散变分Xa(SCC-DV-Xa)方法计算了钒基固溶体中钒氢反应前后钒及其氢化物(VHx,x=0,1,2)的电子结构.对净电荷、键级和电子密度差的分析表明:VH和VH2中V-H键之间既有离子性又有共价性的相互作用.VH2中V-H之间的键级比VH中V-H之间的键级小,说明VH2中的H容易释放出来.对能级结构、态密度和价轨道集居数的分析表明,氢化物VH中是V的4s轨道和H的1s轨道作用成键;氢化物VH2中是V的4s、3d轨道和H的1s轨道作用成键;VH比VH2的费米能级低,说明VH更稳定.解释了VH2中的氢不能全部放出的原因.
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