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采用离散变分Xα方法分别计算了CO和NO以C（或N）端顶位吸附在CuO（110）及Cu2O（110）表面上的基态势能曲线，结果表明：CO在Cu2O表面上的吸附强，而在CuO表面上的吸附弱；NO则在CuO表面上吸附强，在Cu2O表面上吸附弱．它们的吸附能的大小顺序为：CuO－NO＞Cu2O－CO＞Cu2O－NO＞CuO－CO．对于CuO－NO（或CO）吸附体系，主要是Cu的3d轨道与吸附分子的2π轨道间的相互作用；对于Cu2O－CO（或NO）吸附体系，办主要是吸附质分子的5σ及2π分子轨道与其顶位Cu1的4s及4p轨道和侧位Cu2的3d轨道相互作用．本文通过吸附势能曲线、态密度分析、成键分析及电荷转移量和方向等方面对实验现象做了合理的解释．
The ground state potential energy curves of CO and NO adsorbed on CuO (110) and Cu2O (110) at the top of C (or N) were calculated by discrete variation Xα method. The results show that the adsorption of CO on Cu2O Strong, whereas the adsorption on the CuO surface is weak; NO is strongly adsorbed on the CuO surface and weakly on the Cu2O surface. The order of their adsorption energies is CuO-NO> Cu2O-CO> Cu2O-NO> CuO-CO. For the CuO-NO (or CO) adsorption system, the interaction between the 3d orbitals of Cu and the 2π orbitals of the adsorbed molecules is mainly for the Cu2O-CO (or NO) adsorption system, and the 5σ and 2π molecules The orbital interacts with the 4s and 4p orbital of its top Cu1 and the 3d orbital of Cu2. In this paper, the experimental phenomena are explained reasonably in the aspects of adsorption potential energy curve, density of state, bond formation analysis, charge transfer amount and direction.