Peculiar dynamical properties of plutonium hydrides

• 作 者: MENG Daqiao ZHU Zhenghe LUO De
• 机 构: Institute of Atomic and Molecular Physics,National Key Laboratory of Surface Physics and Chemistry
• 出 处: 自然科学进展（英文版）
• 发表日期: 2004年期
• 关键词: hydrogenation reaction of plutonium molecular dynamics density functional theory

In the present work, the structure and spectra of PuH and PuH2 are defined by B3LYP/SDD method, from which the analytic potential energy function of PuH2 is derived. The analysis of quasi-classical molecular reaction dynamics is performed to study the state-state process of pu(7Fg) + H2(X1∑+g ). It is found that the reaction pu(7Fg) + H2(X1∑+g )→PuH2(X7B1) has no threshold. The simultaneous hydrogenation process of plutonium with the main product of PuH2 is theoretically proved for the first time.