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Abstract：
The hydrolysis mechanism of americium was calculated using density functional theory, and the detailed microscopic reaction mechanism was obtained. The results show that americium reacts with water along the octet state to produce oxides and H2, and that this reaction is exothermic. The interaction between Am and O atoms gradually changes from initially electrostatic interaction to covalent interaction, and continues to strengthen. During the reaction process, Am atoms always lose electrons, the 5f orbital is obviously involved, and there is df orbital hybridization. This study provides the necessary theoretical data support for the theoretical and experimental study of the actinide system.
摘要：
利用密度泛函理论计算了a的水解机理，得到了详细的微观反应机理。结果表明，a与水沿八位位态反应产生氧化物和H2，并且该反应是放热的。Am和O原子之间的相互作用从最初的静电相互作用逐渐变为共价相互作用，并继续加强。在反应过程中,原子总是失去电子，5f轨道显然参与其中，还有df轨道杂交。本研究为act系的理论和实验研究提供了必要的理论数据支持。
