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A Theoretical investigation on the intermolecular potential curve between ruthenium tetroxide and NO$$_{rm X}$$ (X = 1, 2)

四酸化ルテニウムとNO$$_{rm X}$$ (X=1,2)の分子間ポテンシャルエネルギー曲線に関する理論的研究

城戸 健太朗 

Kido, Kentaro

Ruthenium tetroxide (RuO$$_4$$) is one of chemical species of fission products assumed to be released to the environment during a severe accident of nuclear facilities and a target compound to assess the amount produced, reactivity, mobility and release timing. In this article, the NO$$_{rm X}$$ (X = 1, 2) adduct formation of RuO$$_4$$ has been investigated, based on the potential energy curve (PEC) evaluated by UM06, UTPSSh, CASSCF, and CASPT2 methods. At several stationary points, CCSD and LR-CCSD(T) energies are also computed for a comparison. The PEC shows that there is an activation barrier to form the NO$$_{rm X}$$ adduct and that the process is endothermic in terms of free energy. In the system, the electron transfer occurs from NO$$_{rm X}$$ to RuO$$_4$$ when the bond between the nitrogen and oxo ligand is formed. It has been discussed in detail using active orbitals, weight of electron configurations and spin population obtained by CASSCF.

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分野:Chemistry, Physical

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