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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.
The analysis work of quasi-classical molecular reaction dynamics is performed to study the state-state Process of Pu (7Fg) + H2 (X1Σg +). It is found that the reaction Pu (7Fg) + H2 (X1Σg +) → PuH2 (X7B1) has no threshold. The simultaneous hydrogenation process of plutonium with the main product of PuH2 is theoretically proved for the first time.