HF calculations for CO adsorption on these bare cluster models give reasonable predictions for the CO/ ZnO chemisorption system. It can also be found that consideration of electrons correlation will further improve the reliability of the above cluster modeling. 依配位数原则确立的ZnO表面簇模型,能够对CO/ZnO吸附体系给出合理的定性解释.计算还表明,考虑相关效应有助于进一步改善计算结果。
The aforementioned fact implies the occurrence of intramolecular self-redox with the net electron density transfer from Fe2+ to Mo6+. This delocalization of electrons is favorable for the formation and stabilization of the cluster core. 上述事实说明在分子内发生Fe~(2+)→Mo~(6+)净电子密度转移自氧化还原作用,选种电子非定域化有利于簇骼的形成与稳定。
Application of chemical formula of equal valence electrons to cluster 等价式在簇合物中的应用
The electrons and the nucleus of the cluster are in the Coulombic field created by the external infinite lattice, and these interactions are included in the Hartree-Fock operator. The method is illustrated by considering the formation of the F center defect in NaF. 团簇中的电子和核都处于周围无限大晶格产生的库仑场中,相应的HartreeFock算符进行了修改。