The mineralization process steps involved the oxidative opening of the aromatic or cyclic TRK by-products, leading to the formation of short-chain carboxylic acids, and, then, of carbon dioxide and inorganic ions.
=Structures and total energies of the cis-NO dimer, the trans-NO dimer, and the NO monomer were calculated by ab initio methods (UHF, UMP2, and MP3) and density functional theory methods (LSDA and BLYP) with different basis sets [from 3-21~* to 6-311 ++(3df,3pd)J. The system is especially hard to model because two NO molecules are weakly associated in a dimer that has a very long N-N bond. The results obtained by different methods are compared and the necessity of correlational methods for studying these systems is discussed.
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