闭壳层

改进的EHMO理论&Ⅰ.氢、碱金属和第二周期元素闭壳层同核双原子分子位能曲线

A modified EHMO theory ⅰ . the potential curves of closed shell homonuclear diatomic molecules of hydrogen , alkali metals and second periodic elements

文中列出了氢、碱金属和第二周期元素闭壳层同核双原子分子的位能曲线计算值，得到的平衡核间距和解离能数值与经验值符合良好。

The calculated values of potential curves of the closed shell homonuclear diatomic molecules of the hydrogen , alkali metals and second periodic elements are listed , the equilibrium distance and the dissociation energy thus obtained are in good agreement with the experimental values .

本文将闭壳层体系的近似关系式，应用于计算原子开壳层体系非相对论的总电子能量。

An approximate relationship is applied to calculate nonrelativistic total electronic energies of atomic open shell systems .

铜一桥相互作用显示共价键特征，而锰一桥之间主要是闭壳层相互作用，并且存在强的链内耦合与弱的链间耦合。

The Cu-bridge interactions exhibit significant covalent character , while the Mn-bridge interactions are mainly closed-shell interplay . There are strong intrachain interactions and weak interchain couplings .