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采用带相对论赝势的金属态原子基组，对Ｐｄ_２－ＣＯ簇进行了从头算研究。按金属态原则和键准备态原则，计算ＣＯ在金属把表面桥位吸附模型，并讨论吸附作用的化学键本质。认为将Ｐｄ_２的前线轨道中占据的（５ｓ＋５ｓ）轨道的电子激发到空的（５ｓ一５ｓ）轨道，是其吸附作用的键准备态，此态既减少了Ｐｄ_２（５ｓ＋５ｓ）轨道与ＣＯ的５σ之间的排斥，又有利于Ｐｄ_２（５ｓ一５ｓ）轨道与ＣＯ的２π的π反馈。
Pd 2-CO clusters have been ab initio calculations using metal-based atomic groups with relativistic pseudopotential. According to the principle of metal states and the key-ready principle, the adsorption model of CO on metal surface bridge sites was calculated and the nature of chemical bonds of adsorption was discussed. It is considered that the electron of the (5s + 5s) orbit occupied by the 5s + 5s orbit in the frontier orbit of Pd_2 is excited to the bond-ready state, which reduces both the Pd 2 (5s + 5s) orbitals and the 5σ of CO Between the excitations of Pd_2 (5s-5s) and 2π of CO.