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RESEARCH PRODUCT

An ab initio study on the mechanism of the F+O3→FO+O2 reaction: comparative reactivity study along the isoelectronic NH2, OH and F radicals series

Ignacio Nebot-gilJulio Peiró-garcía

subject

Reaction mechanismSeries (mathematics)RadicalAb initioGeneral Physics and Astronomychemistry.chemical_elementAmino radicalTransition statechemistry.chemical_compoundchemistryComputational chemistryFluorineReactivity (chemistry)Physical and Theoretical Chemistry

description

Abstract The title reaction has been theoretically studied by using MP2, QCISD, QCISD(T), CCSD(T), CASSCF, and CASPT2 methods with various basis sets. At single-reference MP2 and QCISD levels of theory, the potential energy hypersurface (HPES) shows a two-step reaction mechanism through two transition states (TS1 and TS2) and an intermediate (Int). However, the multiconfigurational CASSCF HPES shows a one-step reaction mechanism, as was previously found for the NH2 + O3 and OH + O3 reactions. The results show that the reactivity of the isoelectronic series of NH2, OH, and F radicals increases from the amino radical to the fluorine atom.

yearjournalcountryeditionlanguage
2004-06-01Chemical Physics Letters
https://doi.org/10.1016/j.cplett.2004.05.004