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Ab initio prediction of the interaction between Pa and ammonia in the gas phase: microscopic mechanism, topological analysis and reaction rate constant
  • na shan,
  • Tao Gao
na shan
Sichuan University
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Tao Gao
Institute of Atomic and Molecular Physics

Corresponding Author:[email protected]

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As an important candidate nuclear fuel in the future advanced nuclear energy system, actinide nitrides have attracted many scholars’ attention due to their good thermal conductivity and economic safety. In this research, DFT and TST are used to reasonably predict the formation process of actinide nitrides, and the detailed reaction mechanism was obtained, including two dehydrogenation channels and a new isomerization channel. The results show that the HPa-NH2 structure is the lowest energy point in the whole reaction, and the dehydrogenation path of the planar structure is the lowest energy path of the system. In addition, a series of topological analyses are to analyze the bond formation behavior during the reaction in depth. Finally, considering the one-dimensional tunneling effect, the variational transition state method (VTST) is used to predict the reaction rate constant in the range of 298K to 2000K. The results show that the one-dimensional tunneling effect has less influence on the reaction, and the planar dehydrogenation channel is more easy to happen. This research is very important for the systematic understanding of actinide compounds and the properties of the materials related to the compounds, and can provide theoretical data comparison for subsequent related experimental studies on protactinium imines.