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A theoretical investigation on the intermolecular potential curve between ruthenium tetroxide and NO X ( X = 1, 2)
Author(s) -
Kido Kentaro
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26781
Subject(s) - chemistry , intermolecular force , endothermic process , adduct , nox , population , ruthenium , reactivity (psychology) , ligand (biochemistry) , computational chemistry , photochemistry , molecule , organic chemistry , adsorption , catalysis , medicine , biochemistry , demography , alternative medicine , receptor , pathology , sociology , combustion
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 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 X adduct and that the process is endothermic in terms of free energy. In the system, the electron transfer occurs from NO 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.