中文摘要：

利用第一性原理方法研究化合物MnCu（pba）（H2O）3·2H2O（pba=1，3-propylenebis）的电子结构和磁性质。通过计算，发现该化合物存在铜和锰两个磁性中心。铜-桥相互作用显示共价键特征，而锰-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。磁性耦合来源于铜和锰原子向桥联原子的自旋退局域化效应，且具有磁性特征但不具有金属性特征。

英文摘要：

The first-principles method was applied to study the electronic structure and magnetic properties of MnCu（pba）（H2O）3·2H2O （ pba = 1,3-propylenebis） compound. According to the calculated results, there are two magnetic centers （Cu and Mn ions） in the title compound. The Cubridge interactions exhibit significant covalent character, while the Mn-bridge interactions are mainly closed-shell interplay. There are strong intrachain interactions and weak interchain couplings. Magnetic coupling exhibits the spin delocalization effect from Mn and Cu atoms to the bridging atoms, and doesn＇t reveal metallically magnetic properties.