对钚采用相对论有效核心势（RECP）或通过ZORA方法来充分考虑相对论效应的前提下，利用一系列密度泛函方法对已有实验数据的钚化合物进行基准测试，确定能成功描述钚的电子相关及相对论效应的方法。利用优选出的密度泛函方法研究钚离子与一系列氧化物分子发生化学反应的热力学和动力学性质，确定反应路径，并通过电子密度拓扑方法分析反应过程中化学键的演化。研究不同价态Pu酰离子水合复合物的能级结构、电子性质并模拟电子吸收光谱。分析复合物中钚离子5f电子的化学键模式，探讨水溶剂效应对几何结构、光谱的影响。本项目的研究有利于加深对5f电子特性的认识，有助于我们了解自然水环境中钚离子的信息，加深对核废料在环境中贮存的认识。

By considering the relativistic effect of Plutonium (Pu) with Zero-Order Regular Approximation (ZORA) method or Relativistic Effect Core Pseudopotential (RECP), we will perform benchmark tests on some compounds of Pu having the available experimental data by using several density functional theory (DFT) methods to determine the methods which can successful discribe the electron correlation and relativistic effects of Pu. We will utilize the optimized DFT method to study the thermodynamic and kinetic characteristics of the insert reactions of Pu ion and several oxidants, to determine the reaction pathways, to analyze the evolution of chemical bondings in the reaction processes by topological analysis method of electron density. We also want to study the energy level structure, electronic properties and simulate the electronic absorption spectra of the aquo complexes of plutonyl ions with different oxidation states. Also the chemical bonding patters of 5f electrons of Pu ions will be investigated for these complexes. Moreover, the influences on geometrical structures and absorption spectra from the aqueous solution effects will be researched. We expect that this project can be useful for the in-depth knowledge about 5f electrons, and help us to understand the information of Pu ions in natural water enviroment. Thereby,this work may be helpful for the understandings about the storage of nuclear wastes in enviroment.